(2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide

C37H56N8O5 — CID 130335735

IUPAC(2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN)C(=O)NC1CCN(CC(N)=O)CC1
InChIInChI=1S/C37H56N8O5/c1-25(2)22-32(37(50)43-30(14-9-19-38)35(48)41-28-17-20-45(21-18-28)24-33(40)46)44-36(49)31(16-15-26-10-5-3-6-11-26)42-34(47)29(39)23-27-12-7-4-8-13-27/h3-8,10-13,25,28-32H,9,14-24,38-39H2,1-2H3,(H2,40,46)(H,41,48)(H,42,47)(H,43,50)(H,44,49)/t29-,30-,31-,32-/m1/s1
InChIKeyNAXUCCJITZZAIJ-SEVDZJIVSA-N
MW692.91 g/mol
LogP0.49
Rot. Bonds20

About (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide

(2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide (PubChem CID 130335735) has the molecular formula C37H56N8O5 and a molecular weight of 692.91 g/mol. Its IUPAC name is (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
PubChem CID130335735
Molecular FormulaC37H56N8O5
Molecular Weight692.91 g/mol
Exact Mass692.44
IUPAC Name(2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN)C(=O)NC1CCN(CC(N)=O)CC1
InChIInChI=1S/C37H56N8O5/c1-25(2)22-32(37(50)43-30(14-9-19-38)35(48)41-28-17-20-45(21-18-28)24-33(40)46)44-36(49)31(16-15-26-10-5-3-6-11-26)42-34(47)29(39)23-27-12-7-4-8-13-27/h3-8,10-13,25,28-32H,9,14-24,38-39H2,1-2H3,(H2,40,46)(H,41,48)(H,42,47)(H,43,50)(H,44,49)/t29-,30-,31-,32-/m1/s1
InChIKeyNAXUCCJITZZAIJ-SEVDZJIVSA-N
XLogP0.49
TPSA214.77 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 50.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[1-(2-oxobutanoyl)piperidin-4-yl]hexanamide
CID 175680508
(2S)-2-amino-N'-[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]pentanediamide
CID 155783369
N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146368271
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamothioylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 167436762
(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-amino-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-5-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoic acid
CID 166830182
(2R)-2,5-diamino-N-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 57398373
(2R)-N-[(2R)-6-amino-1-(1,4-diazepan-1-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
CID 146509717
methyl (E)-4-[[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidin-4-yl]amino]-4-oxobut-2-enoate
CID 155794810
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10235920
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 10124824
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 10171112
N-(6-aminohexan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 145185953

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide (CID 130335735) is (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN)C(=O)NC1CCN(CC(N)=O)CC1.
What is the InChIKey of (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?
The InChIKey is NAXUCCJITZZAIJ-SEVDZJIVSA-N. The full InChI is InChI=1S/C37H56N8O5/c1-25(2)22-32(37(50)43-30(14-9-19-38)35(48)41-28-17-20-45(21-18-28)24-33(40)46)44-36(49)31(16-15-26-10-5-3-6-11-26)42-34(47)29(39)23-27-12-7-4-8-13-27/h3-8,10-13,25,28-32H,9,14-24,38-39H2,1-2H3,(H2,40,46)(H,41,48)(H,42,47)(H,43,50)(H,44,49)/t29-,30-,31-,32-/m1/s1.
What are the key properties of (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide?
(2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide has a molecular weight of 692.91 g/mol, XLogP of 0.49, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-5-amino-1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 130335735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).