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

C41H60N6O5 — CID 158408412

IUPAC7-[(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
SMILESCNC(=O)N1CCC2(CCN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)C(CC(=O)[C@H](N)Cc3ccccc3)Cc3ccccc3)C2)C1
InChIInChI=1S/C41H60N6O5/c1-29(2)22-35(45-38(50)33(23-30-12-6-4-7-13-30)26-36(48)34(43)24-31-14-8-5-9-15-31)37(49)25-32(16-10-11-19-42)39(51)46-20-17-41(27-46)18-21-47(28-41)40(52)44-3/h4-9,12-15,29,32-35H,10-11,16-28,42-43H2,1-3H3,(H,44,52)(H,45,50)/t32-,33?,34+,35+,41?/m0/s1
InChIKeyPDDMZKSWPDHEFT-YHRHMDBQSA-N
MW716.97 g/mol
LogP3.87
Rot. Bonds19

About 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

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 (PubChem CID 158408412) has the molecular formula C41H60N6O5 and a molecular weight of 716.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID158408412
Molecular FormulaC41H60N6O5
Molecular Weight716.97 g/mol
Exact Mass716.46
IUPAC Name7-[(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
SMILESCNC(=O)N1CCC2(CCN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)C(CC(=O)[C@H](N)Cc3ccccc3)Cc3ccccc3)C2)C1
InChIInChI=1S/C41H60N6O5/c1-29(2)22-35(45-38(50)33(23-30-12-6-4-7-13-30)26-36(48)34(43)24-31-14-8-5-9-15-31)37(49)25-32(16-10-11-19-42)39(51)46-20-17-41(27-46)18-21-47(28-41)40(52)44-3/h4-9,12-15,29,32-35H,10-11,16-28,42-43H2,1-3H3,(H,44,52)(H,45,50)/t32-,33?,34+,35+,41?/m0/s1
InChIKeyPDDMZKSWPDHEFT-YHRHMDBQSA-N
XLogP3.87
TPSA167.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.97
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
(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
(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
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(cyclopropylcarbamoylamino)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158188350
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265278
1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid
CID 161257303
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 58413662
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265311
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyrazin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265269
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[4-(1,3-dihydroxypropan-2-ylamino)butyl]-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 159765907
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)N1CCC2(CCN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)C(CC(=O)[C@H](N)Cc3ccccc3)Cc3ccccc3)C2)C1.
What is the InChIKey of 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?
The InChIKey is PDDMZKSWPDHEFT-YHRHMDBQSA-N. The full InChI is InChI=1S/C41H60N6O5/c1-29(2)22-35(45-38(50)33(23-30-12-6-4-7-13-30)26-36(48)34(43)24-31-14-8-5-9-15-31)37(49)25-32(16-10-11-19-42)39(51)46-20-17-41(27-46)18-21-47(28-41)40(52)44-3/h4-9,12-15,29,32-35H,10-11,16-28,42-43H2,1-3H3,(H,44,52)(H,45,50)/t32-,33?,34+,35+,41?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 716.97 g/mol, XLogP of 3.87, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158408412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).