[4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate

C50H55N7O11 — CID 139406499

About [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate

[4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate (PubChem CID 139406499) has the molecular formula C50H55N7O11 and a molecular weight of 930.03 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
• PubChem CID: 139406499
• Molecular Formula: C50H55N7O11
• Molecular Weight: 930.03 g/mol
• Exact Mass: 929.40
• IUPAC Name: [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
• SMILES: CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(N)=O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C50H55N7O11/c1-4-50(68-49(64)67-26-31-17-19-33(20-18-31)53-45(60)40(16-10-11-22-51)54-43(59)29-65-28-42(52)58)38-24-41-44-36(25-57(41)47(62)37(38)27-66-48(50)63)34(35-14-8-9-15-39(35)55-44)21-23-56(30(2)3)46(61)32-12-6-5-7-13-32/h5-9,12-15,17-20,24,30,40H,4,10-11,16,21-23,25-29,51H2,1-3H3,(H2,52,58)(H,53,60)(H,54,59)/t40-,50-/m0/s1
• InChIKey: AQOHLRSHCGAABB-YMUMCLEOSA-N
• XLogP: 4.59
• TPSA: 253.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.03
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate (CID 139406499) is [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate is CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(N)=O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(=O)c1ccccc1)C(C)C.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

The InChIKey is AQOHLRSHCGAABB-YMUMCLEOSA-N. The full InChI is InChI=1S/C50H55N7O11/c1-4-50(68-49(64)67-26-31-17-19-33(20-18-31)53-45(60)40(16-10-11-22-51)54-43(59)29-65-28-42(52)58)38-24-41-44-36(25-57(41)47(62)37(38)27-66-48(50)63)34(35-14-8-9-15-39(35)55-44)21-23-56(30(2)3)46(61)32-12-6-5-7-13-32/h5-9,12-15,17-20,24,30,40H,4,10-11,16,21-23,25-29,51H2,1-3H3,(H2,52,58)(H,53,60)(H,54,59)/t40-,50-/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate?

[4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate has a molecular weight of 930.03 g/mol, XLogP of 4.59, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10-[2-[benzoyl(propan-2-yl)amino]ethyl]-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate is sourced from PubChem (CID 139406499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).