[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C59H79N9O13S2 — CID 176855903

About [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 176855903) has the molecular formula C59H79N9O13S2 and a molecular weight of 1186.46 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 176855903
• Molecular Formula: C59H79N9O13S2
• Molecular Weight: 1186.46 g/mol
• Exact Mass: 1185.52
• IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)(C)SSC(C)(C)CC(=O)C(C)C)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C59H79N9O13S2/c1-13-38-39-26-37(21-22-43(39)63-49-40(38)30-68-45(49)27-42-41(52(68)73)32-79-53(74)59(42,78)14-2)81-56(77)67(12)25-24-66(11)55(76)80-31-35-17-19-36(20-18-35)62-50(71)44(16-15-23-61-54(60)75)64-51(72)48(34(5)6)65-47(70)29-58(9,10)83-82-57(7,8)28-46(69)33(3)4/h17-22,26-27,33-34,44,48,78H,13-16,23-25,28-32H2,1-12H3,(H,62,71)(H,64,72)(H,65,70)(H3,60,61,75)/t44-,48-,59-/m0/s1
• InChIKey: RRGWKDQUDUBFRS-KPWNDSIWSA-N
• XLogP: 7.30
• TPSA: 299.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1186.46
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 176855903) is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)(C)SSC(C)(C)CC(=O)C(C)C)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is RRGWKDQUDUBFRS-KPWNDSIWSA-N. The full InChI is InChI=1S/C59H79N9O13S2/c1-13-38-39-26-37(21-22-43(39)63-49-40(38)30-68-45(49)27-42-41(52(68)73)32-79-53(74)59(42,78)14-2)81-56(77)67(12)25-24-66(11)55(76)80-31-35-17-19-36(20-18-35)62-50(71)44(16-15-23-61-54(60)75)64-51(72)48(34(5)6)65-47(70)29-58(9,10)83-82-57(7,8)28-46(69)33(3)4/h17-22,26-27,33-34,44,48,78H,13-16,23-25,28-32H2,1-12H3,(H,62,71)(H,64,72)(H,65,70)(H3,60,61,75)/t44-,48-,59-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1186.46 g/mol, XLogP of 7.30, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[(2,5-dimethyl-4-oxohexan-2-yl)disulfanyl]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 176855903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).