[4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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

C44H53N7O10 — CID 139406504

About [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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 139406504) has the molecular formula C44H53N7O10 and a molecular weight of 839.95 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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: 139406504
• Molecular Formula: C44H53N7O10
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.39
• IUPAC Name: [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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)C(C)C
• InChI: InChI=1S/C44H53N7O10/c1-5-44(61-43(57)60-22-27-13-15-28(16-14-27)47-40(54)35(12-8-9-18-45)48-38(53)25-58-24-37(46)52)33-20-36-39-31(21-51(36)41(55)32(33)23-59-42(44)56)29(17-19-50(4)26(2)3)30-10-6-7-11-34(30)49-39/h6-7,10-11,13-16,20,26,35H,5,8-9,12,17-19,21-25,45H2,1-4H3,(H2,46,52)(H,47,54)(H,48,53)/t35-,44-/m0/s1
• InChIKey: BPWGCSGXEVVQJE-BTDRIEDLSA-N
• XLogP: 3.38
• TPSA: 236.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	3.38
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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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 139406504) is [4-[[(2S)-6-amino-2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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)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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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 BPWGCSGXEVVQJE-BTDRIEDLSA-N. The full InChI is InChI=1S/C44H53N7O10/c1-5-44(61-43(57)60-22-27-13-15-28(16-14-27)47-40(54)35(12-8-9-18-45)48-38(53)25-58-24-37(46)52)33-20-36-39-31(21-51(36)41(55)32(33)23-59-42(44)56)29(17-19-50(4)26(2)3)30-10-6-7-11-34(30)49-39/h6-7,10-11,13-16,20,26,35H,5,8-9,12,17-19,21-25,45H2,1-4H3,(H2,46,52)(H,47,54)(H,48,53)/t35-,44-/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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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 839.95 g/mol, XLogP of 3.38, 19 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)-19-ethyl-10-[2-[methyl(propan-2-yl)amino]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 139406504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).