[(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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C53H67N9O14S — CID 176855821

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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 176855821) has the molecular formula C53H67N9O14S and a molecular weight of 1086.23 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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 176855821
• Molecular Formula: C53H67N9O14S
• Molecular Weight: 1086.23 g/mol
• Exact Mass: 1085.45
• 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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]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)CS(=O)CC(=O)C(C)C)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C53H67N9O14S/c1-9-34-35-22-33(17-18-39(35)57-45-36(34)24-62-41(45)23-38-37(48(62)67)26-74-49(68)53(38,72)10-2)76-52(71)61(8)21-20-60(7)51(70)75-25-31-13-15-32(16-14-31)56-46(65)40(12-11-19-55-50(54)69)58-47(66)44(30(5)6)59-43(64)28-77(73)27-42(63)29(3)4/h13-18,22-23,29-30,40,44,72H,9-12,19-21,24-28H2,1-8H3,(H,56,65)(H,58,66)(H,59,64)(H3,54,55,69)/t40-,44-,53-,77?/m0/s1
• InChIKey: UYEMSPVIASJECV-TVLMIAIUSA-N
• XLogP: 3.33
• TPSA: 317.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.23
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 176855821) 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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]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)CS(=O)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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is UYEMSPVIASJECV-TVLMIAIUSA-N. The full InChI is InChI=1S/C53H67N9O14S/c1-9-34-35-22-33(17-18-39(35)57-45-36(34)24-62-41(45)23-38-37(48(62)67)26-74-49(68)53(38,72)10-2)76-52(71)61(8)21-20-60(7)51(70)75-25-31-13-15-32(16-14-31)56-46(65)40(12-11-19-55-50(54)69)58-47(66)44(30(5)6)59-43(64)28-77(73)27-42(63)29(3)4/h13-18,22-23,29-30,40,44,72H,9-12,19-21,24-28H2,1-8H3,(H,56,65)(H,58,66)(H,59,64)(H3,54,55,69)/t40-,44-,53-,77?/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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1086.23 g/mol, XLogP of 3.33, 23 rotatable bonds, 6 hydrogen bond donors, and 16 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)-3-methyl-2-[[2-(3-methyl-2-oxobutyl)sulfinylacetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 176855821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).