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

C66H93N9O13 — CID 145310660

IUPACtert-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
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCNC)Cc4ccc(OCCNC(=O)OC(C)(C)C)c(c4)-c4cc3ccc4OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C66H93N9O13/c1-14-15-18-43-20-23-45(24-21-43)46-25-27-47(28-26-46)57(77)73-51(19-16-17-32-69-61(81)86-64(3,4)5)60(80)75(13)55-48-29-31-54(85-38-36-71-63(83)88-66(9,10)11)50(41-48)49-39-44(22-30-53(49)84-37-35-70-62(82)87-65(6,7)8)40-52(58(78)68-34-33-67-12)74-56(76)42(2)72-59(55)79/h20-31,39,41-42,51-52,55,67H,14-19,32-38,40H2,1-13H3,(H,68,78)(H,69,81)(H,70,82)(H,71,83)(H,72,79)(H,73,77)(H,74,76)/t42-,51-,52-,55-/m0/s1
InChIKeyALHQDYCTWDHSIH-IKDCCAQHSA-N
MW1220.52 g/mol
LogP8.04
Rot. Bonds25

About 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

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 (PubChem CID 145310660) has the molecular formula C66H93N9O13 and a molecular weight of 1220.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID145310660
Molecular FormulaC66H93N9O13
Molecular Weight1220.52 g/mol
Exact Mass1219.69
IUPAC Nametert-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
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCNC)Cc4ccc(OCCNC(=O)OC(C)(C)C)c(c4)-c4cc3ccc4OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C66H93N9O13/c1-14-15-18-43-20-23-45(24-21-43)46-25-27-47(28-26-46)57(77)73-51(19-16-17-32-69-61(81)86-64(3,4)5)60(80)75(13)55-48-29-31-54(85-38-36-71-63(83)88-66(9,10)11)50(41-48)49-39-44(22-30-53(49)84-37-35-70-62(82)87-65(6,7)8)40-52(58(78)68-34-33-67-12)74-56(76)42(2)72-59(55)79/h20-31,39,41-42,51-52,55,67H,14-19,32-38,40H2,1-13H3,(H,68,78)(H,69,81)(H,70,82)(H,71,83)(H,72,79)(H,73,77)(H,74,76)/t42-,51-,52-,55-/m0/s1
InChIKeyALHQDYCTWDHSIH-IKDCCAQHSA-N
XLogP8.04
TPSA282.19 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001220.52
LogP ≤ 58.04
H-Bond Donors ≤ 58
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
tert-butyl [(7S,10S,13S)-10-methyl-7-[methyl-[(2S)-2-[[4-(4-methylphenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-8,11-dioxo-13-[[(2S)-3-oxopentan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
CID 144964898
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
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
tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-8,11-dioxo-13-[[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoyl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-6-oxohexyl]carbamate
CID 126732009
methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 126732409
(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-hydroxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-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 126731590
methyl (8S,11S,14S)-14-[[(2S)-2-[(4-bromo-2,6-dimethylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-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 145310963
[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate
CID 126732003

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCNC)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-[(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?
The InChIKey is ALHQDYCTWDHSIH-IKDCCAQHSA-N. The full InChI is InChI=1S/C66H93N9O13/c1-14-15-18-43-20-23-45(24-21-43)46-25-27-47(28-26-46)57(77)73-51(19-16-17-32-69-61(81)86-64(3,4)5)60(80)75(13)55-48-29-31-54(85-38-36-71-63(83)88-66(9,10)11)50(41-48)49-39-44(22-30-53(49)84-37-35-70-62(82)87-65(6,7)8)40-52(58(78)68-34-33-67-12)74-56(76)42(2)72-59(55)79/h20-31,39,41-42,51-52,55,67H,14-19,32-38,40H2,1-13H3,(H,68,78)(H,69,81)(H,70,82)(H,71,83)(H,72,79)(H,73,77)(H,74,76)/t42-,51-,52-,55-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1220.52 g/mol, XLogP of 8.04, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145310660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).