[4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane

C₃₂H₃₁N₅O₈ — CID 144972761

About [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane

[4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane (PubChem CID 144972761) has the molecular formula C₃₂H₃₁N₅O₈ and a molecular weight of 613.63 g/mol. Its IUPAC name is [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane.

Molecular Properties

• Compound Name: [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane
• PubChem CID: 144972761
• Molecular Formula: C₃₂H₃₁N₅O₈
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.22
• IUPAC Name: [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane
• SMILES: CC.NC(CCN=O)C(=O)Nc1ccc(COC(=O)OC2C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)cc1
• InChI: InChI=1S/C30H25N5O8.C2H6/c31-22(9-10-32-40)27(36)33-19-7-5-16(6-8-19)14-42-30(39)43-26-20-12-24-25-18(11-17-3-1-2-4-23(17)34-25)13-35(24)28(37)21(20)15-41-29(26)38;1-2/h1-8,11-12,22,26H,9-10,13-15,31H2,(H,33,36);1-2H3
• InChIKey: RGEDOTBKMSHOAQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 181.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane?

The IUPAC name of [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane (CID 144972761) is [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane.

What is the SMILES notation for [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane?

The canonical SMILES for [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane is CC.NC(CCN=O)C(=O)Nc1ccc(COC(=O)OC2C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)cc1.

What is the InChIKey of [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane?

The InChIKey is RGEDOTBKMSHOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O8.C2H6/c31-22(9-10-32-40)27(36)33-19-7-5-16(6-8-19)14-42-30(39)43-26-20-12-24-25-18(11-17-3-1-2-4-23(17)34-25)13-35(24)28(37)21(20)15-41-29(26)38;1-2/h1-8,11-12,22,26H,9-10,13-15,31H2,(H,33,36);1-2H3.

What are the key properties of [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane?

[4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane has a molecular weight of 613.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (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;ethane is sourced from PubChem (CID 144972761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144972761 — identifiers, structure, computed properties (public domain)

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