(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide

C25H27ClN4O3 — CID 163322265

IUPAC(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide
SMILESC=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C25H27ClN4O3/c1-2-8-21(29-23(31)14-26)25(33)30-22(24(32)28-15-17-9-4-3-5-10-17)13-18-16-27-20-12-7-6-11-19(18)20/h2-7,9-12,16,21-22,27H,1,8,13-15H2,(H,28,32)(H,29,31)(H,30,33)/t21-,22-/m0/s1
InChIKeyDMHYAQLYAFULCU-VXKWHMMOSA-N
MW466.97 g/mol
LogP2.81
Rot. Bonds11

About (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide

(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide (PubChem CID 163322265) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide
PubChem CID163322265
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide
SMILESC=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C25H27ClN4O3/c1-2-8-21(29-23(31)14-26)25(33)30-22(24(32)28-15-17-9-4-3-5-10-17)13-18-16-27-20-12-7-6-11-19(18)20/h2-7,9-12,16,21-22,27H,1,8,13-15H2,(H,28,32)(H,29,31)(H,30,33)/t21-,22-/m0/s1
InChIKeyDMHYAQLYAFULCU-VXKWHMMOSA-N
XLogP2.81
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
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2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
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CID 71443936
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
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3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]-N-(2-phenylethyl)propanamide
CID 42701396
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide?
The IUPAC name of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide (CID 163322265) is (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide?
The canonical SMILES for (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide is C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide?
The InChIKey is DMHYAQLYAFULCU-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-2-8-21(29-23(31)14-26)25(33)30-22(24(32)28-15-17-9-4-3-5-10-17)13-18-16-27-20-12-7-6-11-19(18)20/h2-7,9-12,16,21-22,27H,1,8,13-15H2,(H,28,32)(H,29,31)(H,30,33)/t21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide?
(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide has a molecular weight of 466.97 g/mol, XLogP of 2.81, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide is sourced from PubChem (CID 163322265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).