benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate

C185H218N18O40 — CID 123853664

IUPACbenzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
SMILESCOc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@@H](N)CCCCNC(=O)OCc3ccccc3)ccc2OC)cc1C(N)=O.COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(CC(=O)[C@@H](C)CCCCNC(=O)OCc4ccccc4)ccc3OC)ccc2OC)cc1C(N)=O.COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(CC(=O)[C@@H](N)CCCCNC(=O)OCc4ccccc4)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C70H82N6O15.C69H81N7O15.C46H55N5O10/c1-47(20-14-17-35-72-68(83)89-44-48-21-8-5-9-22-48)59(77)41-52-30-33-63(87-3)55(39-52)66(81)76-58(28-16-19-37-74-70(85)91-46-50-25-12-7-13-26-50)61(79)43-53-31-34-64(88-4)56(40-53)67(82)75-57(60(78)42-51-29-32-62(86-2)54(38-51)65(71)80)27-15-18-36-73-69(84)90-45-49-23-10-6-11-24-49;1-86-61-31-28-49(37-52(61)64(71)80)41-59(78)56(26-14-17-35-73-68(84)90-44-47-21-9-5-10-22-47)75-66(82)54-39-51(30-33-63(54)88-3)42-60(79)57(27-15-18-36-74-69(85)91-45-48-23-11-6-12-24-48)76-65(81)53-38-50(29-32-62(53)87-2)40-58(77)55(70)25-13-16-34-72-67(83)89-43-46-19-7-4-8-20-46;1-58-41-21-19-33(25-35(41)43(48)54)28-40(53)38(18-10-12-24-50-46(57)61-30-32-15-7-4-8-16-32)51-44(55)36-26-34(20-22-42(36)59-2)27-39(52)37(47)17-9-11-23-49-45(56)60-29-31-13-5-3-6-14-31/h5-13,21-26,29-34,38-40,47,57-58H,14-20,27-28,35-37,41-46H2,1-4H3,(H2,71,80)(H,72,83)(H,73,84)(H,74,85)(H,75,82)(H,76,81);4-12,19-24,28-33,37-39,55-57H,13-18,25-27,34-36,40-45,70H2,1-3H3,(H2,71,80)(H,72,83)(H,73,84)(H,74,85)(H,75,82)(H,76,81);3-8,13-16,19-22,25-26,37-38H,9-12,17-18,23-24,27-30,47H2,1-2H3,(H2,48,54)(H,49,56)(H,50,57)(H,51,55)/t47-,57-,58-;55-,56-,57-;37-,38-/m000/s1
InChIKeyGZVVTRQJEFVFPF-LIRIAJNHSA-N
MW3333.86 g/mol
LogP23.38
Rot. Bonds101

About benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate

benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate (PubChem CID 123853664) has the molecular formula C185H218N18O40 and a molecular weight of 3333.86 g/mol. Its IUPAC name is benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
PubChem CID123853664
Molecular FormulaC185H218N18O40
Molecular Weight3333.86 g/mol
Exact Mass3331.56
IUPAC Namebenzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
SMILESCOc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@@H](N)CCCCNC(=O)OCc3ccccc3)ccc2OC)cc1C(N)=O.COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(CC(=O)[C@@H](C)CCCCNC(=O)OCc4ccccc4)ccc3OC)ccc2OC)cc1C(N)=O.COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(CC(=O)[C@@H](N)CCCCNC(=O)OCc4ccccc4)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C70H82N6O15.C69H81N7O15.C46H55N5O10/c1-47(20-14-17-35-72-68(83)89-44-48-21-8-5-9-22-48)59(77)41-52-30-33-63(87-3)55(39-52)66(81)76-58(28-16-19-37-74-70(85)91-46-50-25-12-7-13-26-50)61(79)43-53-31-34-64(88-4)56(40-53)67(82)75-57(60(78)42-51-29-32-62(86-2)54(38-51)65(71)80)27-15-18-36-73-69(84)90-45-49-23-10-6-11-24-49;1-86-61-31-28-49(37-52(61)64(71)80)41-59(78)56(26-14-17-35-73-68(84)90-44-47-21-9-5-10-22-47)75-66(82)54-39-51(30-33-63(54)88-3)42-60(79)57(27-15-18-36-74-69(85)91-45-48-23-11-6-12-24-48)76-65(81)53-38-50(29-32-62(53)87-2)40-58(77)55(70)25-13-16-34-72-67(83)89-43-46-19-7-4-8-20-46;1-58-41-21-19-33(25-35(41)43(48)54)28-40(53)38(18-10-12-24-50-46(57)61-30-32-15-7-4-8-16-32)51-44(55)36-26-34(20-22-42(36)59-2)27-39(52)37(47)17-9-11-23-49-45(56)60-29-31-13-5-3-6-14-31/h5-13,21-26,29-34,38-40,47,57-58H,14-20,27-28,35-37,41-46H2,1-4H3,(H2,71,80)(H,72,83)(H,73,84)(H,74,85)(H,75,82)(H,76,81);4-12,19-24,28-33,37-39,55-57H,13-18,25-27,34-36,40-45,70H2,1-3H3,(H2,71,80)(H,72,83)(H,73,84)(H,74,85)(H,75,82)(H,76,81);3-8,13-16,19-22,25-26,37-38H,9-12,17-18,23-24,27-30,47H2,1-2H3,(H2,48,54)(H,49,56)(H,50,57)(H,51,55)/t47-,57-,58-;55-,56-,57-;37-,38-/m000/s1
InChIKeyGZVVTRQJEFVFPF-LIRIAJNHSA-N
XLogP23.38
TPSA843.85 Ų
H-Bond Donors18
H-Bond Acceptors42
Rotatable Bonds101
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003333.86
LogP ≤ 523.38
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate with MolForge

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Related Compounds

benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[5-[(3S)-3-amino-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-amino-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]-2-methoxybenzoyl]amino]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate;tris(benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate)
CID 161017693
2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoic acid
CID 58239469
benzyl N-[(5S)-7-(3-acetyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-[(2-methoxy-5-methylbenzoyl)amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
CID 58239477
benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate
CID 52912181
5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359630
5-[(3R)-3-amino-6-(carbamoylamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-6-(carbamoylamino)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359712
5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-3,7-diamino-5,5,6,6-tetradeuterio-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide
CID 58359510
2-[4-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-2-[[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]phenoxy]acetic acid
CID 58359491
N-[(3S)-1-[3-[[(3S)-1-[3-[[(3S)-1-(3-acetyl-4-methoxyphenyl)-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]-5-[(3S)-3,7-diamino-2-oxoheptyl]-2-methoxybenzamide
CID 149493261
5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359660
benzyl N-[(6S)-7-(3-carbamoyl-4-methoxyanilino)-6-[[2-methoxy-5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(phenylmethoxycarbonylamino)heptanoyl]amino]benzoyl]amino]-7-oxoheptyl]carbamate
CID 139502517
N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide
CID 58239487

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate (CID 123853664) is benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate is COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@@H](N)CCCCNC(=O)OCc3ccccc3)ccc2OC)cc1C(N)=O.COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(CC(=O)[C@@H](C)CCCCNC(=O)OCc4ccccc4)ccc3OC)ccc2OC)cc1C(N)=O.COc1ccc(CC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2cc(CC(=O)[C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)c3cc(CC(=O)[C@@H](N)CCCCNC(=O)OCc4ccccc4)ccc3OC)ccc2OC)cc1C(N)=O.
What is the InChIKey of benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate?
The InChIKey is GZVVTRQJEFVFPF-LIRIAJNHSA-N. The full InChI is InChI=1S/C70H82N6O15.C69H81N7O15.C46H55N5O10/c1-47(20-14-17-35-72-68(83)89-44-48-21-8-5-9-22-48)59(77)41-52-30-33-63(87-3)55(39-52)66(81)76-58(28-16-19-37-74-70(85)91-46-50-25-12-7-13-26-50)61(79)43-53-31-34-64(88-4)56(40-53)67(82)75-57(60(78)42-51-29-32-62(86-2)54(38-51)65(71)80)27-15-18-36-73-69(84)90-45-49-23-10-6-11-24-49;1-86-61-31-28-49(37-52(61)64(71)80)41-59(78)56(26-14-17-35-73-68(84)90-44-47-21-9-5-10-22-47)75-66(82)54-39-51(30-33-63(54)88-3)42-60(79)57(27-15-18-36-74-69(85)91-45-48-23-11-6-12-24-48)76-65(81)53-38-50(29-32-62(53)87-2)40-58(77)55(70)25-13-16-34-72-67(83)89-43-46-19-7-4-8-20-46;1-58-41-21-19-33(25-35(41)43(48)54)28-40(53)38(18-10-12-24-50-46(57)61-30-32-15-7-4-8-16-32)51-44(55)36-26-34(20-22-42(36)59-2)27-39(52)37(47)17-9-11-23-49-45(56)60-29-31-13-5-3-6-14-31/h5-13,21-26,29-34,38-40,47,57-58H,14-20,27-28,35-37,41-46H2,1-4H3,(H2,71,80)(H,72,83)(H,73,84)(H,74,85)(H,75,82)(H,76,81);4-12,19-24,28-33,37-39,55-57H,13-18,25-27,34-36,40-45,70H2,1-3H3,(H2,71,80)(H,72,83)(H,73,84)(H,74,85)(H,75,82)(H,76,81);3-8,13-16,19-22,25-26,37-38H,9-12,17-18,23-24,27-30,47H2,1-2H3,(H2,48,54)(H,49,56)(H,50,57)(H,51,55)/t47-,57-,58-;55-,56-,57-;37-,38-/m000/s1.
What are the key properties of benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate?
benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate has a molecular weight of 3333.86 g/mol, XLogP of 23.38, 101 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate is sourced from PubChem (CID 123853664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).