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

C63H87N7O13 — CID 155019773

IUPACtert-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
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](COC)Cc4ccc(OCCNC(=O)OC(C)(C)C)c(c4)-c4cc3ccc4OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C63H87N7O13/c1-14-15-17-41-19-22-43(23-20-41)44-24-26-45(27-25-44)55(72)69-50(18-16-31-64-58(75)81-61(3,4)5)57(74)70(12)53-46-28-30-52(80-35-33-66-60(77)83-63(9,10)11)49(38-46)48-37-42(36-47(39-78-13)68-54(71)40(2)67-56(53)73)21-29-51(48)79-34-32-65-59(76)82-62(6,7)8/h19-30,37-38,40,47,50,53H,14-18,31-36,39H2,1-13H3,(H,64,75)(H,65,76)(H,66,77)(H,67,73)(H,68,71)(H,69,72)/t40-,47-,50-,53-/m0/s1
InChIKeySOPBNEUBQJYDSC-NWLXEBHQSA-N
MW1150.42 g/mol
LogP8.97
Rot. Bonds22

About 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

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 (PubChem CID 155019773) has the molecular formula C63H87N7O13 and a molecular weight of 1150.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155019773
Molecular FormulaC63H87N7O13
Molecular Weight1150.42 g/mol
Exact Mass1149.64
IUPAC Nametert-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
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](COC)Cc4ccc(OCCNC(=O)OC(C)(C)C)c(c4)-c4cc3ccc4OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C63H87N7O13/c1-14-15-17-41-19-22-43(23-20-41)44-24-26-45(27-25-44)55(72)69-50(18-16-31-64-58(75)81-61(3,4)5)57(74)70(12)53-46-28-30-52(80-35-33-66-60(77)83-63(9,10)11)49(38-46)48-37-42(36-47(39-78-13)68-54(71)40(2)67-56(53)73)21-29-51(48)79-34-32-65-59(76)82-62(6,7)8/h19-30,37-38,40,47,50,53H,14-18,31-36,39H2,1-13H3,(H,64,75)(H,65,76)(H,66,77)(H,67,73)(H,68,71)(H,69,72)/t40-,47-,50-,53-/m0/s1
InChIKeySOPBNEUBQJYDSC-NWLXEBHQSA-N
XLogP8.97
TPSA250.29 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001150.42
LogP ≤ 58.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-[(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 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
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
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
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
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
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
methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-17-iodo-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-3-[(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-carboxylate
CID 126732415
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](COC)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-[(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?
The InChIKey is SOPBNEUBQJYDSC-NWLXEBHQSA-N. The full InChI is InChI=1S/C63H87N7O13/c1-14-15-17-41-19-22-43(23-20-41)44-24-26-45(27-25-44)55(72)69-50(18-16-31-64-58(75)81-61(3,4)5)57(74)70(12)53-46-28-30-52(80-35-33-66-60(77)83-63(9,10)11)49(38-46)48-37-42(36-47(39-78-13)68-54(71)40(2)67-56(53)73)21-29-51(48)79-34-32-65-59(76)82-62(6,7)8/h19-30,37-38,40,47,50,53H,14-18,31-36,39H2,1-13H3,(H,64,75)(H,65,76)(H,66,77)(H,67,73)(H,68,71)(H,69,72)/t40-,47-,50-,53-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1150.42 g/mol, XLogP of 8.97, 22 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155019773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).