N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide

C29H33N3O4 — CID 56597574

IUPACN-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide
SMILESCCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C29H33N3O4/c1-3-4-16-24(19-33)31-27(34)20(2)30-29(36)26(32-28(35)22-12-6-5-7-13-22)18-23-15-10-14-21-11-8-9-17-25(21)23/h5-15,17,19-20,24,26H,3-4,16,18H2,1-2H3,(H,30,36)(H,31,34)(H,32,35)/t20-,24-,26-/m0/s1
InChIKeySWOKPNROKIJXNS-RJWMVNQGSA-N
MW487.60 g/mol
LogP3.56
Rot. Bonds12

About N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide

N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide (PubChem CID 56597574) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide
PubChem CID56597574
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC NameN-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide
SMILESCCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C29H33N3O4/c1-3-4-16-24(19-33)31-27(34)20(2)30-29(36)26(32-28(35)22-12-6-5-7-13-22)18-23-15-10-14-21-11-8-9-17-25(21)23/h5-15,17,19-20,24,26H,3-4,16,18H2,1-2H3,(H,30,36)(H,31,34)(H,32,35)/t20-,24-,26-/m0/s1
InChIKeySWOKPNROKIJXNS-RJWMVNQGSA-N
XLogP3.56
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide with MolForge

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Related Compounds

4-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56646444
N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzamide
CID 56646653
3-methoxy-N-[1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56646443
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
2-[[2-(naphthalene-1-carbonylamino)-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 77473542
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 11974734
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
CID 11974962
N-[(2R)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 56598017
2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 54313054
2-formamido-3-naphthalen-1-ylpropanoic acid
CID 23093218

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide?
The IUPAC name of N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide (CID 56597574) is N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide is CCCC[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide?
The InChIKey is SWOKPNROKIJXNS-RJWMVNQGSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-3-4-16-24(19-33)31-27(34)20(2)30-29(36)26(32-28(35)22-12-6-5-7-13-22)18-23-15-10-14-21-11-8-9-17-25(21)23/h5-15,17,19-20,24,26H,3-4,16,18H2,1-2H3,(H,30,36)(H,31,34)(H,32,35)/t20-,24-,26-/m0/s1.
What are the key properties of N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide?
N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide has a molecular weight of 487.60 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]propan-2-yl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 56597574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).