[(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate

C31H37N5O6 — CID 15390870

About [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate

[(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate (PubChem CID 15390870) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate
• PubChem CID: 15390870
• Molecular Formula: C31H37N5O6
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.27
• IUPAC Name: [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate
• SMILES: CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN
• InChI: InChI=1S/C31H37N5O6/c1-4-18-19-10-6-7-12-24(19)35-26-20(18)15-36-25(26)14-22-21(28(36)38)16-41-30(40)31(22,5-2)42-29(39)17(3)34-27(37)23(33)11-8-9-13-32/h6-7,10,12,14,17,23H,4-5,8-9,11,13,15-16,32-33H2,1-3H3,(H,34,37)/t17-,23-,31-/m0/s1
• InChIKey: WUHWVMCPBMVOFZ-OFUOLHIWSA-N
• XLogP: 2.15
• TPSA: 168.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate?

The IUPAC name of [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate (CID 15390870) is [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate.

What is the SMILES notation for [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate?

The canonical SMILES for [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate is CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN.

What is the InChIKey of [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate?

The InChIKey is WUHWVMCPBMVOFZ-OFUOLHIWSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-4-18-19-10-6-7-12-24(19)35-26-20(18)15-36-25(26)14-22-21(28(36)38)16-41-30(40)31(22,5-2)42-29(39)17(3)34-27(37)23(33)11-8-9-13-32/h6-7,10,12,14,17,23H,4-5,8-9,11,13,15-16,32-33H2,1-3H3,(H,34,37)/t17-,23-,31-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate?

[(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate has a molecular weight of 575.67 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate is sourced from PubChem (CID 15390870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).