tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate

C56H69ClN8O11 — CID 90165123

About tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate (PubChem CID 90165123) has the molecular formula C56H69ClN8O11 and a molecular weight of 1065.67 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate
• PubChem CID: 90165123
• Molecular Formula: C56H69ClN8O11
• Molecular Weight: 1065.67 g/mol
• Exact Mass: 1064.48
• IUPAC Name: tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate
• SMILES: CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(OC)c(c2)-c2cc(ccc2OC)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C56H69ClN8O11/c1-32-48(66)63-43(50(68)61-33(2)53(71)65-28-12-14-44(65)51(69)58-6)30-34-15-25-45(74-8)40(29-34)41-31-38(22-26-46(41)75-9)47(52(70)60-32)64(7)54(72)42(13-10-11-27-59-55(73)76-56(3,4)5)62-49(67)37-18-16-35(17-19-37)36-20-23-39(57)24-21-36/h15-26,29,31-33,42-44,47H,10-14,27-28,30H2,1-9H3,(H,58,69)(H,59,73)(H,60,70)(H,61,68)(H,62,67)(H,63,66)/t32-,33-,42-,43-,44-,47-/m0/s1
• InChIKey: BUOQPJCTGZINRJ-CCRYGMSFSA-N
• XLogP: 5.47
• TPSA: 242.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate (CID 90165123) is tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate is CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(OC)c(c2)-c2cc(ccc2OC)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate?

The InChIKey is BUOQPJCTGZINRJ-CCRYGMSFSA-N. The full InChI is InChI=1S/C56H69ClN8O11/c1-32-48(66)63-43(50(68)61-33(2)53(71)65-28-12-14-44(65)51(69)58-6)30-34-15-25-45(74-8)40(29-34)41-31-38(22-26-46(41)75-9)47(52(70)60-32)64(7)54(72)42(13-10-11-27-59-55(73)76-56(3,4)5)62-49(67)37-18-16-35(17-19-37)36-20-23-39(57)24-21-36/h15-26,29,31-33,42-44,47H,10-14,27-28,30H2,1-9H3,(H,58,69)(H,59,73)(H,60,70)(H,61,68)(H,62,67)(H,63,66)/t32-,33-,42-,43-,44-,47-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate has a molecular weight of 1065.67 g/mol, XLogP of 5.47, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[[4-(4-chlorophenyl)benzoyl]amino]-6-[[(7S,10S,13S)-3,18-dimethoxy-10-methyl-13-[[(2S)-1-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-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]-6-oxohexyl]carbamate is sourced from PubChem (CID 90165123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).