(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C21H30N6O3 — CID 173361303

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCc1ccccc1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN
InChIInChI=1S/C21H30N6O3/c1-14-6-2-3-7-16(14)20(29)17(8-4-5-9-22)27-21(30)18(26-19(28)11-23)10-15-12-24-13-25-15/h2-3,6-7,12-13,17-18H,4-5,8-11,22-23H2,1H3,(H,24,25)(H,26,28)(H,27,30)/t17-,18-/m0/s1
InChIKeyZLYUPFAHTABMJJ-ROUUACIJSA-N
MW414.51 g/mol
LogP0.20
Rot. Bonds12

About (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 173361303) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID173361303
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCc1ccccc1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN
InChIInChI=1S/C21H30N6O3/c1-14-6-2-3-7-16(14)20(29)17(8-4-5-9-22)27-21(30)18(26-19(28)11-23)10-15-12-24-13-25-15/h2-3,6-7,12-13,17-18H,4-5,8-11,22-23H2,1H3,(H,24,25)(H,26,28)(H,27,30)/t17-,18-/m0/s1
InChIKeyZLYUPFAHTABMJJ-ROUUACIJSA-N
XLogP0.20
TPSA155.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-[[2-[[(2S)-2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 67919496
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18488136
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18488118
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18489080
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18489246
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18487729
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 145455627
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18237963
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 44611090
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18490019
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
CID 10283498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 173361303) is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide is Cc1ccccc1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is ZLYUPFAHTABMJJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-14-6-2-3-7-16(14)20(29)17(8-4-5-9-22)27-21(30)18(26-19(28)11-23)10-15-12-24-13-25-15/h2-3,6-7,12-13,17-18H,4-5,8-11,22-23H2,1H3,(H,24,25)(H,26,28)(H,27,30)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 414.51 g/mol, XLogP of 0.20, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-(2-methylphenyl)-1-oxohexan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 173361303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).