prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate

C42H39N7O12 — CID 90344685

IUPACprop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
SMILESC=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc([N+](=O)[O-])cc4)cn3)c(OC)c2OCC=C)c(OC)c1OCC=C
InChIInChI=1S/C42H39N7O12/c1-6-21-59-34-28(39(51)46-30-18-15-29(42(54)61-23-8-3)35(37(30)58-5)60-22-7-2)14-17-31(36(34)57-4)47-40(52)32-16-11-26(24-44-32)45-41(53)33(19-20-43)48-38(50)25-9-12-27(13-10-25)49(55)56/h6-18,24,33H,1-3,19,21-23H2,4-5H3,(H,45,53)(H,46,51)(H,47,52)(H,48,50)/t33-/m0/s1
InChIKeyBOQIZEICNJNGHN-XIFFEERXSA-N
MW833.81 g/mol
LogP5.63
Rot. Bonds21

About prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]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)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (PubChem CID 90344685) has the molecular formula C42H39N7O12 and a molecular weight of 833.81 g/mol. Its IUPAC name is prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
PubChem CID90344685
Molecular FormulaC42H39N7O12
Molecular Weight833.81 g/mol
Exact Mass833.27
IUPAC Nameprop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
SMILESC=CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H](CC#N)NC(=O)c4ccc([N+](=O)[O-])cc4)cn3)c(OC)c2OCC=C)c(OC)c1OCC=C
InChIInChI=1S/C42H39N7O12/c1-6-21-59-34-28(39(51)46-30-18-15-29(42(54)61-23-8-3)35(37(30)58-5)60-22-7-2)14-17-31(36(34)57-4)47-40(52)32-16-11-26(24-44-32)45-41(53)33(19-20-43)48-38(50)25-9-12-27(13-10-25)49(55)56/h6-18,24,33H,1-3,19,21-23H2,4-5H3,(H,45,53)(H,46,51)(H,47,52)(H,48,50)/t33-/m0/s1
InChIKeyBOQIZEICNJNGHN-XIFFEERXSA-N
XLogP5.63
TPSA259.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.81
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]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)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate (CID 90344685) is prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]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)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]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)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]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+](=O)[O-])cc4)cn3)c(OC)c2OCC=C)c(OC)c1OCC=C.
What is the InChIKey of prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate?
The InChIKey is BOQIZEICNJNGHN-XIFFEERXSA-N. The full InChI is InChI=1S/C42H39N7O12/c1-6-21-59-34-28(39(51)46-30-18-15-29(42(54)61-23-8-3)35(37(30)58-5)60-22-7-2)14-17-31(36(34)57-4)47-40(52)32-16-11-26(24-44-32)45-41(53)33(19-20-43)48-38(50)25-9-12-27(13-10-25)49(55)56/h6-18,24,33H,1-3,19,21-23H2,4-5H3,(H,45,53)(H,46,51)(H,47,52)(H,48,50)/t33-/m0/s1.
What are the key properties of prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]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)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate has a molecular weight of 833.81 g/mol, XLogP of 5.63, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate is sourced from PubChem (CID 90344685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).