tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate

C63H85N7O13 — CID 145310500

IUPACtert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C4CC4)Cc4ccc(OCCNC(=O)OC(C)(C)C)c(c4)-c4cc3ccc4OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C63H85N7O13/c1-13-14-15-39-16-19-41(20-17-39)42-21-25-44(26-22-42)55(73)69-49(37-66-60(78)83-63(9,10)11)57(75)70(12)52-45-27-29-51(80-33-31-65-59(77)82-62(6,7)8)47(36-45)46-34-40(18-28-50(46)79-32-30-64-58(76)81-61(3,4)5)35-48(53(71)43-23-24-43)68-54(72)38(2)67-56(52)74/h16-22,25-29,34,36,38,43,48-49,52,57,75H,13-15,23-24,30-33,35,37H2,1-12H3,(H,64,76)(H,65,77)(H,66,78)(H,67,74)(H,68,72)(H,69,73)/t38-,48-,49-,52-,57?/m0/s1
InChIKeyLWUOTNGTFGJQBV-KNUDGMSSSA-N
MW1148.41 g/mol
LogP8.31
Rot. Bonds21

About tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate

tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate (PubChem CID 145310500) has the molecular formula C63H85N7O13 and a molecular weight of 1148.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate
PubChem CID145310500
Molecular FormulaC63H85N7O13
Molecular Weight1148.41 g/mol
Exact Mass1147.62
IUPAC Nametert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C4CC4)Cc4ccc(OCCNC(=O)OC(C)(C)C)c(c4)-c4cc3ccc4OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C63H85N7O13/c1-13-14-15-39-16-19-41(20-17-39)42-21-25-44(26-22-42)55(73)69-49(37-66-60(78)83-63(9,10)11)57(75)70(12)52-45-27-29-51(80-33-31-65-59(77)82-62(6,7)8)47(36-45)46-34-40(18-28-50(46)79-32-30-64-58(76)81-61(3,4)5)35-48(53(71)43-23-24-43)68-54(72)38(2)67-56(52)74/h16-22,25-29,34,36,38,43,48-49,52,57,75H,13-15,23-24,30-33,35,37H2,1-12H3,(H,64,76)(H,65,77)(H,66,78)(H,67,74)(H,68,72)(H,69,73)/t38-,48-,49-,52-,57?/m0/s1
InChIKeyLWUOTNGTFGJQBV-KNUDGMSSSA-N
XLogP8.31
TPSA261.29 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001148.41
LogP ≤ 58.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(5S)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-[methyl-[(7S,10S,13S)-10-methyl-13-[2-(methylamino)ethylcarbamoyl]-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]amino]-6-oxohexyl]carbamate
CID 145310660
tert-butyl N-[(4S)-4-[[4-(4-butylphenyl)benzoyl]amino]-5-[[(7S,10S,13S)-13-(methoxymethyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-5-oxopentyl]carbamate
CID 155019773
14-[[3-amino-2-[[4-(4-butylphenyl)benzoyl]amino]propanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 123868909
(8S,11S,14S)-14-[[(2S)-4-amino-2-[[4-(4-butylphenyl)benzoyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 118531910
methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 123281348
tert-butyl N-[2-[[(7S,10S,13S)-7-[[(2S)-3-amino-2-[[4-(4-methylphenyl)benzoyl]amino]propanoyl]-methylamino]-13-[(Z)-N'-hydroxycarbamimidoyl]-10-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate
CID 145310588
(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 145311139
(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-N-(cyanomethyl)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;propan-1-amine
CID 145311138
methyl (8S,11S,14S)-14-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoyl-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
CID 90165110
N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-4-(4-butylphenyl)benzamide
CID 145310683
3,18-bis(2-aminoethoxy)-11-methyl-14-[methyl-[2-[[4-(4-phenylphenyl)benzoyl]amino]acetyl]amino]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;butan-1-amine
CID 144964807
N-[2-[[(10S)-3,18-bis(2-aminoethoxy)-13-(5-cyano-1H-imidazol-2-yl)-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-4-(4-butylphenyl)benzamide;propan-1-amine
CID 145310682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate (CID 145310500) is tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C4CC4)Cc4ccc(OCCNC(=O)OC(C)(C)C)c(c4)-c4cc3ccc4OCCNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate?
The InChIKey is LWUOTNGTFGJQBV-KNUDGMSSSA-N. The full InChI is InChI=1S/C63H85N7O13/c1-13-14-15-39-16-19-41(20-17-39)42-21-25-44(26-22-42)55(73)69-49(37-66-60(78)83-63(9,10)11)57(75)70(12)52-45-27-29-51(80-33-31-65-59(77)82-62(6,7)8)47(36-45)46-34-40(18-28-50(46)79-32-30-64-58(76)81-61(3,4)5)35-48(53(71)43-23-24-43)68-54(72)38(2)67-56(52)74/h16-22,25-29,34,36,38,43,48-49,52,57,75H,13-15,23-24,30-33,35,37H2,1-12H3,(H,64,76)(H,65,77)(H,66,78)(H,67,74)(H,68,72)(H,69,73)/t38-,48-,49-,52-,57?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate?
tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate has a molecular weight of 1148.41 g/mol, XLogP of 8.31, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-[[(7S,10S,13S)-13-(cyclopropanecarbonyl)-10-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 145310500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).