(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide

C39H56N6O5 — CID 161191572

IUPAC(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C2
InChIInChI=1S/C39H56N6O5/c1-27(2)20-34(37(49)42-33(16-10-11-18-40)38(50)45-25-39(26-45)17-19-44(24-39)28(3)46)43-36(48)31(21-29-12-6-4-7-13-29)23-35(47)32(41)22-30-14-8-5-9-15-30/h4-9,12-15,27,31-34H,10-11,16-26,40-41H2,1-3H3,(H,42,49)(H,43,48)/t31-,32+,33+,34+/m0/s1
InChIKeyLEBZUGSNLRVRKV-KRFMAMIKSA-N
MW688.91 g/mol
LogP2.60
Rot. Bonds18

About (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide

(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide (PubChem CID 161191572) has the molecular formula C39H56N6O5 and a molecular weight of 688.91 g/mol. Its IUPAC name is (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide
PubChem CID161191572
Molecular FormulaC39H56N6O5
Molecular Weight688.91 g/mol
Exact Mass688.43
IUPAC Name(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide
SMILESCC(=O)N1CCC2(C1)CN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C2
InChIInChI=1S/C39H56N6O5/c1-27(2)20-34(37(49)42-33(16-10-11-18-40)38(50)45-25-39(26-45)17-19-44(24-39)28(3)46)43-36(48)31(21-29-12-6-4-7-13-29)23-35(47)32(41)22-30-14-8-5-9-15-30/h4-9,12-15,27,31-34H,10-11,16-26,40-41H2,1-3H3,(H,42,49)(H,43,48)/t31-,32+,33+,34+/m0/s1
InChIKeyLEBZUGSNLRVRKV-KRFMAMIKSA-N
XLogP2.60
TPSA167.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.91
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[4.4]nonan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide
CID 161191573
(2R)-N-[(2R)-1-(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 137433010
7-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-N-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 158408412
N-[6-amino-1-[2-(2-amino-3-phenylpropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146586374
(3R)-3-amino-4-[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-oxobutanoic acid
CID 167439469
N-[6-amino-1-[2-(2-aminopropanoyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146586396
N-[(2R)-6-amino-1-[7-[(2R)-2-amino-4-methylpentanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 153497911
(2R)-N-[(2R)-6-amino-1-[7-(2-aminoacetyl)-2,7-diazaspiro[3.5]nonan-2-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 137433199
N-[1-(2-acetyl-1,1,3,3-tetradeuterio-2,7-diazaspiro[3.5]nonan-7-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175490058
N-[(2R)-6-amino-1-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146637642
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158255147
N-[1-(7-acetyl-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl)-6-amino-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146586370

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide?
The IUPAC name of (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide (CID 161191572) is (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide.
What is the SMILES notation for (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide?
The canonical SMILES for (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide is CC(=O)N1CCC2(C1)CN(C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C2.
What is the InChIKey of (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide?
The InChIKey is LEBZUGSNLRVRKV-KRFMAMIKSA-N. The full InChI is InChI=1S/C39H56N6O5/c1-27(2)20-34(37(49)42-33(16-10-11-18-40)38(50)45-25-39(26-45)17-19-44(24-39)28(3)46)43-36(48)31(21-29-12-6-4-7-13-29)23-35(47)32(41)22-30-14-8-5-9-15-30/h4-9,12-15,27,31-34H,10-11,16-26,40-41H2,1-3H3,(H,42,49)(H,43,48)/t31-,32+,33+,34+/m0/s1.
What are the key properties of (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide?
(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide has a molecular weight of 688.91 g/mol, XLogP of 2.60, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 161191572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).