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

C39H57N7O5 — CID 175490058

IUPACN-[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
SMILES[2H]C1([2H])N(C(C)=O)C([2H])([2H])C12CCN(C(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)CC2
InChIInChI=1S/C39H57N7O5/c1-27(2)22-33(36(49)42-32(16-10-11-19-40)38(51)45-20-17-39(18-21-45)25-46(26-39)28(3)47)44-37(50)34(24-30-14-8-5-9-15-30)43-35(48)31(41)23-29-12-6-4-7-13-29/h4-9,12-15,27,31-34H,10-11,16-26,40-41H2,1-3H3,(H,42,49)(H,43,48)(H,44,50)/i25D2,26D2
InChIKeyVWXDZAZSCZVCPV-PUBHLCRSSA-N
MW707.95 g/mol
LogP1.90
Rot. Bonds17

About 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

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 (PubChem CID 175490058) has the molecular formula C39H57N7O5 and a molecular weight of 707.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID175490058
Molecular FormulaC39H57N7O5
Molecular Weight707.95 g/mol
Exact Mass707.47
IUPAC NameN-[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
SMILES[2H]C1([2H])N(C(C)=O)C([2H])([2H])C12CCN(C(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)CC2
InChIInChI=1S/C39H57N7O5/c1-27(2)22-33(36(49)42-32(16-10-11-19-40)38(51)45-20-17-39(18-21-45)25-46(26-39)28(3)47)44-37(50)34(24-30-14-8-5-9-15-30)43-35(48)31(41)23-29-12-6-4-7-13-29/h4-9,12-15,27,31-34H,10-11,16-26,40-41H2,1-3H3,(H,42,49)(H,43,48)(H,44,50)/i25D2,26D2
InChIKeyVWXDZAZSCZVCPV-PUBHLCRSSA-N
XLogP1.90
TPSA179.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.95
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
2-amino-7-[(2R)-7-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]heptanoyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 146637350
(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
(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
4-acetamido-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 175675774
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
4-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]-N-methylpiperazine-1-carboxamide
CID 155783319
(2R)-N-[(2R)-6-amino-1-oxo-1-[2-(3-phenylprop-2-enoyl)-2,7-diazaspiro[3.5]nonan-7-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 167439519
N-[6-amino-1-[2-(2-hydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
CID 146586351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])N(C(C)=O)C([2H])([2H])C12CCN(C(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)CC2.
What is the InChIKey of 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?
The InChIKey is VWXDZAZSCZVCPV-PUBHLCRSSA-N. The full InChI is InChI=1S/C39H57N7O5/c1-27(2)22-33(36(49)42-32(16-10-11-19-40)38(51)45-20-17-39(18-21-45)25-46(26-39)28(3)47)44-37(50)34(24-30-14-8-5-9-15-30)43-35(48)31(41)23-29-12-6-4-7-13-29/h4-9,12-15,27,31-34H,10-11,16-26,40-41H2,1-3H3,(H,42,49)(H,43,48)(H,44,50)/i25D2,26D2.
What are the key properties of 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?
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 has a molecular weight of 707.95 g/mol, XLogP of 1.90, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175490058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).