(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide

C21H29N5O3 — CID 173062590

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide
SMILESCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1cnc[nH]1
InChIInChI=1S/C21H29N5O3/c1-2-3-9-19(21(29)25-17(13-27)11-16-12-23-14-24-16)26-20(28)18(22)10-15-7-5-4-6-8-15/h4-8,12-14,17-19H,2-3,9-11,22H2,1H3,(H,23,24)(H,25,29)(H,26,28)/t17-,18-,19-/m0/s1
InChIKeyCAEOPPIJZCSUKS-FHWLQOOXSA-N
MW399.50 g/mol
LogP0.88
Rot. Bonds12

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide (PubChem CID 173062590) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide
PubChem CID173062590
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide
SMILESCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1cnc[nH]1
InChIInChI=1S/C21H29N5O3/c1-2-3-9-19(21(29)25-17(13-27)11-16-12-23-14-24-16)26-20(28)18(22)10-15-7-5-4-6-8-15/h4-8,12-14,17-19H,2-3,9-11,22H2,1H3,(H,23,24)(H,25,29)(H,26,28)/t17-,18-,19-/m0/s1
InChIKeyCAEOPPIJZCSUKS-FHWLQOOXSA-N
XLogP0.88
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 91570362
benzyl N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54208695
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 86583016
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18221473
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223335
2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18497291
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-6-(octanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175822767
2-benzyl-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]-6-phenylhexanamide
CID 54331333
6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 19953454
2-[[6-amino-2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18492863
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid;dihydrate
CID 175739992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide (CID 173062590) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide is CCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1cnc[nH]1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide?
The InChIKey is CAEOPPIJZCSUKS-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-2-3-9-19(21(29)25-17(13-27)11-16-12-23-14-24-16)26-20(28)18(22)10-15-7-5-4-6-8-15/h4-8,12-14,17-19H,2-3,9-11,22H2,1H3,(H,23,24)(H,25,29)(H,26,28)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide has a molecular weight of 399.50 g/mol, XLogP of 0.88, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 173062590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).