(2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide

C27H36N4O2 — CID 89187839

IUPAC(2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide
SMILESCC(CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H36N4O2/c1-20(14-15-21-9-3-2-4-10-21)30-26(13-7-8-16-28)27(33)31-23(19-32)17-22-18-29-25-12-6-5-11-24(22)25/h2-6,9-12,18-20,23,26,29-30H,7-8,13-17,28H2,1H3,(H,31,33)/t20?,23-,26-/m0/s1
InChIKeyJEYKNLGCZVXXDQ-KINFRSPJSA-N
MW448.61 g/mol
LogP3.50
Rot. Bonds14

About (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide

(2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide (PubChem CID 89187839) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide
PubChem CID89187839
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide
SMILESCC(CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H36N4O2/c1-20(14-15-21-9-3-2-4-10-21)30-26(13-7-8-16-28)27(33)31-23(19-32)17-22-18-29-25-12-6-5-11-24(22)25/h2-6,9-12,18-20,23,26,29-30H,7-8,13-17,28H2,1H3,(H,31,33)/t20?,23-,26-/m0/s1
InChIKeyJEYKNLGCZVXXDQ-KINFRSPJSA-N
XLogP3.50
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;ethyl (2S)-2-[[(2S)-6-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-phenylbutanoate
CID 158884246
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15289316
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 21106032
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 145458418
(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175706884
(2S)-6-amino-2-[[(2S)-2-[[2-(benzylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175892165
2-amino-3-(1H-indol-3-yl)-N-[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]propanamide
CID 101012785
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 170261620
(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 172916372
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 19947458
(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175695799
(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145458140

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide (CID 89187839) is (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide is CC(CCc1ccccc1)N[C@@H](CCCCN)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide?
The InChIKey is JEYKNLGCZVXXDQ-KINFRSPJSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-20(14-15-21-9-3-2-4-10-21)30-26(13-7-8-16-28)27(33)31-23(19-32)17-22-18-29-25-12-6-5-11-24(22)25/h2-6,9-12,18-20,23,26,29-30H,7-8,13-17,28H2,1H3,(H,31,33)/t20?,23-,26-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide?
(2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide has a molecular weight of 448.61 g/mol, XLogP of 3.50, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]-2-(4-phenylbutan-2-ylamino)hexanamide is sourced from PubChem (CID 89187839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).