(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide

C37H47ClN4O3 — CID 52942903

IUPAC(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide
SMILESC=CCc1[nH]c2ccc(Cl)cc2c1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC=C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C37H47ClN4O3/c1-5-13-28(25-15-9-7-10-16-25)35(43)42-34(26-17-11-8-12-18-26)37(45)41-33(21-24(3)4)36(44)39-23-30-29-22-27(38)19-20-32(29)40-31(30)14-6-2/h5-7,9-10,15-16,19-20,22,24,26,28,33-34,40H,1-2,8,11-14,17-18,21,23H2,3-4H3,(H,39,44)(H,41,45)(H,42,43)/t28-,33-,34+/m0/s1
InChIKeyAXGLTOGRMUAICR-VEYDHLCMSA-N
MW631.26 g/mol
LogP7.12
Rot. Bonds15

About (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide

(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide (PubChem CID 52942903) has the molecular formula C37H47ClN4O3 and a molecular weight of 631.26 g/mol. Its IUPAC name is (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide
PubChem CID52942903
Molecular FormulaC37H47ClN4O3
Molecular Weight631.26 g/mol
Exact Mass630.33
IUPAC Name(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide
SMILESC=CCc1[nH]c2ccc(Cl)cc2c1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC=C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C37H47ClN4O3/c1-5-13-28(25-15-9-7-10-16-25)35(43)42-34(26-17-11-8-12-18-26)37(45)41-33(21-24(3)4)36(44)39-23-30-29-22-27(38)19-20-32(29)40-31(30)14-6-2/h5-7,9-10,15-16,19-20,22,24,26,28,33-34,40H,1-2,8,11-14,17-18,21,23H2,3-4H3,(H,39,44)(H,41,45)(H,42,43)/t28-,33-,34+/m0/s1
InChIKeyAXGLTOGRMUAICR-VEYDHLCMSA-N
XLogP7.12
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.26
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide (CID 52942903) is (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide is C=CCc1[nH]c2ccc(Cl)cc2c1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC=C)c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide?
The InChIKey is AXGLTOGRMUAICR-VEYDHLCMSA-N. The full InChI is InChI=1S/C37H47ClN4O3/c1-5-13-28(25-15-9-7-10-16-25)35(43)42-34(26-17-11-8-12-18-26)37(45)41-33(21-24(3)4)36(44)39-23-30-29-22-27(38)19-20-32(29)40-31(30)14-6-2/h5-7,9-10,15-16,19-20,22,24,26,28,33-34,40H,1-2,8,11-14,17-18,21,23H2,3-4H3,(H,39,44)(H,41,45)(H,42,43)/t28-,33-,34+/m0/s1.
What are the key properties of (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide?
(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide has a molecular weight of 631.26 g/mol, XLogP of 7.12, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-[[(2S)-2-phenylpent-4-enoyl]amino]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 52942903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).