(2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C37H37Cl2N5O5 — CID 69376348

IUPAC(2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCN(C(=O)c1ccccc1N(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O)C1CCCCC1
InChIInChI=1S/C37H37Cl2N5O5/c1-43(27-12-6-3-7-13-27)35(46)28-14-8-9-15-32(28)44(23-25-10-4-2-5-11-25)37(49)42-31(36(47)48)20-24-16-18-26(19-17-24)41-34(45)33-29(38)21-40-22-30(33)39/h2,4-5,8-11,14-19,21-22,27,31H,3,6-7,12-13,20,23H2,1H3,(H,41,45)(H,42,49)(H,47,48)/t31-/m0/s1
InChIKeyMDTMQRRYXDKVSA-HKBQPEDESA-N
MW702.64 g/mol
LogP7.46
Rot. Bonds11

About (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 69376348) has the molecular formula C37H37Cl2N5O5 and a molecular weight of 702.64 g/mol. Its IUPAC name is (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID69376348
Molecular FormulaC37H37Cl2N5O5
Molecular Weight702.64 g/mol
Exact Mass701.22
IUPAC Name(2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCN(C(=O)c1ccccc1N(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O)C1CCCCC1
InChIInChI=1S/C37H37Cl2N5O5/c1-43(27-12-6-3-7-13-27)35(46)28-14-8-9-15-32(28)44(23-25-10-4-2-5-11-25)37(49)42-31(36(47)48)20-24-16-18-26(19-17-24)41-34(45)33-29(38)21-40-22-30(33)39/h2,4-5,8-11,14-19,21-22,27,31H,3,6-7,12-13,20,23H2,1H3,(H,41,45)(H,42,49)(H,47,48)/t31-/m0/s1
InChIKeyMDTMQRRYXDKVSA-HKBQPEDESA-N
XLogP7.46
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.64
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 69376348) is (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is CN(C(=O)c1ccccc1N(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is MDTMQRRYXDKVSA-HKBQPEDESA-N. The full InChI is InChI=1S/C37H37Cl2N5O5/c1-43(27-12-6-3-7-13-27)35(46)28-14-8-9-15-32(28)44(23-25-10-4-2-5-11-25)37(49)42-31(36(47)48)20-24-16-18-26(19-17-24)41-34(45)33-29(38)21-40-22-30(33)39/h2,4-5,8-11,14-19,21-22,27,31H,3,6-7,12-13,20,23H2,1H3,(H,41,45)(H,42,49)(H,47,48)/t31-/m0/s1.
What are the key properties of (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 702.64 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzyl-[2-[cyclohexyl(methyl)carbamoyl]phenyl]carbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69376348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).