(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

C36H54N10O6 — CID 129136696

IUPAC(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
SMILESCC(C)CC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC1=CNCN1)C(N)=O
InChIInChI=1S/C36H54N10O6/c1-21(2)13-28(36(52)46-29(14-22(3)4)35(51)44-27(32(37)48)15-25-17-38-19-40-25)45-33(49)23(5)42-34(50)30(16-26-18-39-20-41-26)43-31(47)12-11-24-9-7-6-8-10-24/h6-10,17-18,20-23,27-30,38,40H,11-16,19H2,1-5H3,(H2,37,48)(H,39,41)(H,42,50)(H,43,47)(H,44,51)(H,45,49)(H,46,52)/t23-,27-,28-,29?,30-/m0/s1
InChIKeyAOCLINJOJOZERQ-UYOZXZEHSA-N
MW722.89 g/mol
LogP-0.01
Rot. Bonds21

About (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

(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 (PubChem CID 129136696) has the molecular formula C36H54N10O6 and a molecular weight of 722.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129136696
Molecular FormulaC36H54N10O6
Molecular Weight722.89 g/mol
Exact Mass722.42
IUPAC Name(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
SMILESCC(C)CC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC1=CNCN1)C(N)=O
InChIInChI=1S/C36H54N10O6/c1-21(2)13-28(36(52)46-29(14-22(3)4)35(51)44-27(32(37)48)15-25-17-38-19-40-25)45-33(49)23(5)42-34(50)30(16-26-18-39-20-41-26)43-31(47)12-11-24-9-7-6-8-10-24/h6-10,17-18,20-23,27-30,38,40H,11-16,19H2,1-5H3,(H2,37,48)(H,39,41)(H,42,50)(H,43,47)(H,44,51)(H,45,49)(H,46,52)/t23-,27-,28-,29?,30-/m0/s1
InChIKeyAOCLINJOJOZERQ-UYOZXZEHSA-N
XLogP-0.01
TPSA241.33 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 5-0.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18487896
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]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18488848
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 11622164
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 134827323
2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18481963
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18480929
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266433
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide
CID 46882421
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236811

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CC1=CNCN1)C(N)=O.
What is the InChIKey of (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?
The InChIKey is AOCLINJOJOZERQ-UYOZXZEHSA-N. The full InChI is InChI=1S/C36H54N10O6/c1-21(2)13-28(36(52)46-29(14-22(3)4)35(51)44-27(32(37)48)15-25-17-38-19-40-25)45-33(49)23(5)42-34(50)30(16-26-18-39-20-41-26)43-31(47)12-11-24-9-7-6-8-10-24/h6-10,17-18,20-23,27-30,38,40H,11-16,19H2,1-5H3,(H2,37,48)(H,39,41)(H,42,50)(H,43,47)(H,44,51)(H,45,49)(H,46,52)/t23-,27-,28-,29?,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 722.89 g/mol, XLogP of -0.01, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129136696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).