[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate

C53H65N9O14 — CID 176855654

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate (PubChem CID 176855654) has the molecular formula C53H65N9O14 and a molecular weight of 1052.15 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate
• PubChem CID: 176855654
• Molecular Formula: C53H65N9O14
• Molecular Weight: 1052.15 g/mol
• Exact Mass: 1051.47
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N(C)C4CN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCC(=O)C(C)C)C(C)C)cc5)C4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C53H65N9O14/c1-8-34-35-19-33(16-17-39(35)57-45-36(34)23-62-41(45)20-38-37(48(62)67)25-74-49(68)53(38,72)9-2)76-51(70)60(7)32-21-61(22-32)52(71)75-24-30-12-14-31(15-13-30)56-46(65)40(11-10-18-55-50(54)69)58-47(66)44(29(5)6)59-43(64)27-73-26-42(63)28(3)4/h12-17,19-20,28-29,32,40,44,72H,8-11,18,21-27H2,1-7H3,(H,56,65)(H,58,66)(H,59,64)(H3,54,55,69)/t40-,44-,53-/m0/s1
• InChIKey: KOGKKWDKFKXZQZ-DOBJDRGUSA-N
• XLogP: 3.35
• TPSA: 309.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.15
LogP ≤ 5	3.35
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 [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate (CID 176855654) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N(C)C4CN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCC(=O)C(C)C)C(C)C)cc5)C4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate?

The InChIKey is KOGKKWDKFKXZQZ-DOBJDRGUSA-N. The full InChI is InChI=1S/C53H65N9O14/c1-8-34-35-19-33(16-17-39(35)57-45-36(34)23-62-41(45)20-38-37(48(62)67)25-74-49(68)53(38,72)9-2)76-51(70)60(7)32-21-61(22-32)52(71)75-24-30-12-14-31(15-13-30)56-46(65)40(11-10-18-55-50(54)69)58-47(66)44(29(5)6)59-43(64)27-73-26-42(63)28(3)4/h12-17,19-20,28-29,32,40,44,72H,8-11,18,21-27H2,1-7H3,(H,56,65)(H,58,66)(H,59,64)(H3,54,55,69)/t40-,44-,53-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate has a molecular weight of 1052.15 g/mol, XLogP of 3.35, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2-oxobutoxy)acetyl]amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[(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]oxycarbonyl-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 176855654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).