prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate

C41H40N8O10 — CID 90344637

About prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate

prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (PubChem CID 90344637) has the molecular formula C41H40N8O10 and a molecular weight of 804.82 g/mol. Its IUPAC name is prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
• PubChem CID: 90344637
• Molecular Formula: C41H40N8O10
• Molecular Weight: 804.82 g/mol
• Exact Mass: 804.29
• IUPAC Name: prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
• SMILES: C=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(N)cn4)cn3)c(OC)c2OCC=C)c(OC)c1OCC=C
• InChI: InChI=1S/C41H40N8O10/c1-6-19-57-33-26(37(50)47-28-16-12-27(41(54)59-21-8-3)34(36(28)56-5)58-20-7-2)11-15-29(35(33)55-4)48-38(51)31-14-10-25(23-45-31)46-40(53)32(17-18-42)49-39(52)30-13-9-24(43)22-44-30/h6-16,22-23,32H,1-3,17,19-21,43H2,4-5H3,(H,46,53)(H,47,50)(H,48,51)(H,49,52)/t32-/m0/s1
• InChIKey: DHEGTQBNIFQVCA-YTTGMZPUSA-N
• XLogP: 4.70
• TPSA: 255.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.82
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The IUPAC name of prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (CID 90344637) is prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate.

What is the SMILES notation for prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The canonical SMILES for prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate is C=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc(N)cn4)cn3)c(OC)c2OCC=C)c(OC)c1OCC=C.

What is the InChIKey of prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

The InChIKey is DHEGTQBNIFQVCA-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H40N8O10/c1-6-19-57-33-26(37(50)47-28-16-12-27(41(54)59-21-8-3)34(36(28)56-5)58-20-7-2)11-15-29(35(33)55-4)48-38(51)31-14-10-25(23-45-31)46-40(53)32(17-18-42)49-39(52)30-13-9-24(43)22-44-30/h6-16,22-23,32H,1-3,17,19-21,43H2,4-5H3,(H,46,53)(H,47,50)(H,48,51)(H,49,52)/t32-/m0/s1.

What are the key properties of prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?

prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate has a molecular weight of 804.82 g/mol, XLogP of 4.70, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[[4-[[5-[[(2S)-2-[(5-aminopyridine-2-carbonyl)amino]-3-cyanopropanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate is sourced from PubChem (CID 90344637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).