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

C31H43ClN4O3 — CID 50908869

IUPAC(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide
SMILESC=CCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCc1c(CC=C)[nH]c2ccc(Cl)cc12)C1CCCCC1
InChIInChI=1S/C31H43ClN4O3/c1-5-7-14-28(37)36-29(21-12-9-8-10-13-21)31(39)35-27(17-20(3)4)30(38)33-19-24-23-18-22(32)15-16-26(23)34-25(24)11-6-2/h5-6,15-16,18,20-21,27,29,34H,1-2,7-14,17,19H2,3-4H3,(H,33,38)(H,35,39)(H,36,37)/t27-,29+/m0/s1
InChIKeyDULADXSFGCQPEO-LMSSTIIKSA-N
MW555.16 g/mol
LogP5.73
Rot. Bonds14

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

(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide (PubChem CID 50908869) has the molecular formula C31H43ClN4O3 and a molecular weight of 555.16 g/mol. Its IUPAC name is (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-(pent-4-enoylamino)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-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide
PubChem CID50908869
Molecular FormulaC31H43ClN4O3
Molecular Weight555.16 g/mol
Exact Mass554.30
IUPAC Name(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide
SMILESC=CCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCc1c(CC=C)[nH]c2ccc(Cl)cc12)C1CCCCC1
InChIInChI=1S/C31H43ClN4O3/c1-5-7-14-28(37)36-29(21-12-9-8-10-13-21)31(39)35-27(17-20(3)4)30(38)33-19-24-23-18-22(32)15-16-26(23)34-25(24)11-6-2/h5-6,15-16,18,20-21,27,29,34H,1-2,7-14,17,19H2,3-4H3,(H,33,38)(H,35,39)(H,36,37)/t27-,29+/m0/s1
InChIKeyDULADXSFGCQPEO-LMSSTIIKSA-N
XLogP5.73
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.16
LogP ≤ 55.73
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-(pent-4-enoylamino)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-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide (CID 50908869) is (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-(pent-4-enoylamino)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-(pent-4-enoylamino)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-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide is C=CCCC(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCc1c(CC=C)[nH]c2ccc(Cl)cc12)C1CCCCC1.
What is the InChIKey of (2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide?
The InChIKey is DULADXSFGCQPEO-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H43ClN4O3/c1-5-7-14-28(37)36-29(21-12-9-8-10-13-21)31(39)35-27(17-20(3)4)30(38)33-19-24-23-18-22(32)15-16-26(23)34-25(24)11-6-2/h5-6,15-16,18,20-21,27,29,34H,1-2,7-14,17,19H2,3-4H3,(H,33,38)(H,35,39)(H,36,37)/t27-,29+/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-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide?
(2S)-N-[(5-chloro-2-prop-2-enyl-1H-indol-3-yl)methyl]-2-[[(2R)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide has a molecular weight of 555.16 g/mol, XLogP of 5.73, 14 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-(pent-4-enoylamino)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 50908869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).