(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide

C32H49N9O6 — CID 129136747

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O
InChIInChI=1S/C32H49N9O6/c1-18(2)11-23(28(34)43)39-29(44)20(5)37-30(45)26(14-22-16-35-17-36-22)41-32(47)25(13-21-9-7-6-8-10-21)40-31(46)24(12-19(3)4)38-27(42)15-33/h6-10,16-20,23-26H,11-15,33H2,1-5H3,(H2,34,43)(H,35,36)(H,37,45)(H,38,42)(H,39,44)(H,40,46)(H,41,47)/t20-,23-,24-,25?,26-/m0/s1
InChIKeyUVINMJFFOKBEPZ-UHGZQPFVSA-N
MW655.80 g/mol
LogP-0.82
Rot. Bonds19

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide (PubChem CID 129136747) has the molecular formula C32H49N9O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide
PubChem CID129136747
Molecular FormulaC32H49N9O6
Molecular Weight655.80 g/mol
Exact Mass655.38
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O
InChIInChI=1S/C32H49N9O6/c1-18(2)11-23(28(34)43)39-29(44)20(5)37-30(45)26(14-22-16-35-17-36-22)41-32(47)25(13-21-9-7-6-8-10-21)40-31(46)24(12-19(3)4)38-27(42)15-33/h6-10,16-20,23-26H,11-15,33H2,1-5H3,(H2,34,43)(H,35,36)(H,37,45)(H,38,42)(H,39,44)(H,40,46)(H,41,47)/t20-,23-,24-,25?,26-/m0/s1
InChIKeyUVINMJFFOKBEPZ-UHGZQPFVSA-N
XLogP-0.82
TPSA243.29 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 5-0.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18488848
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18487896
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18484917
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 22705632
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22702719
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18490021
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 129129971
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18486603
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236811
(2S)-N-[1-[[(2S)-1-amino-3-(2,3-dihydro-1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 129136696
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175735347
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18490019

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide (CID 129136747) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide?
The InChIKey is UVINMJFFOKBEPZ-UHGZQPFVSA-N. The full InChI is InChI=1S/C32H49N9O6/c1-18(2)11-23(28(34)43)39-29(44)20(5)37-30(45)26(14-22-16-35-17-36-22)41-32(47)25(13-21-9-7-6-8-10-21)40-31(46)24(12-19(3)4)38-27(42)15-33/h6-10,16-20,23-26H,11-15,33H2,1-5H3,(H2,34,43)(H,35,36)(H,37,45)(H,38,42)(H,39,44)(H,40,46)(H,41,47)/t20-,23-,24-,25?,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide has a molecular weight of 655.80 g/mol, XLogP of -0.82, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 129136747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).