2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid

C41H49N5O7 — CID 126591806

IUPAC2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
SMILESCNC(Cc1ccc2ccccc2c1)[C@H](O)NC(C)(C)C(=O)NC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C41H49N5O7/c1-25(37(50)51)43-38(52)40(2,3)46-36(49)33(23-26-16-20-30(21-17-26)34(47)29-13-8-7-9-14-29)44-39(53)41(4,5)45-35(48)32(42-6)24-27-18-19-28-12-10-11-15-31(28)22-27/h7-22,25,32-33,35,42,45,48H,23-24H2,1-6H3,(H,43,52)(H,44,53)(H,46,49)(H,50,51)/t25?,32?,33?,35-/m0/s1
InChIKeyAKXIJQKQEHAYBN-KYNXVIGGSA-N
MW723.87 g/mol
LogP3.10
Rot. Bonds17

About 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid

2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 126591806) has the molecular formula C41H49N5O7 and a molecular weight of 723.87 g/mol. Its IUPAC name is 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
PubChem CID126591806
Molecular FormulaC41H49N5O7
Molecular Weight723.87 g/mol
Exact Mass723.36
IUPAC Name2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
SMILESCNC(Cc1ccc2ccccc2c1)[C@H](O)NC(C)(C)C(=O)NC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C41H49N5O7/c1-25(37(50)51)43-38(52)40(2,3)46-36(49)33(23-26-16-20-30(21-17-26)34(47)29-13-8-7-9-14-29)44-39(53)41(4,5)45-35(48)32(42-6)24-27-18-19-28-12-10-11-15-31(28)22-27/h7-22,25,32-33,35,42,45,48H,23-24H2,1-6H3,(H,43,52)(H,44,53)(H,46,49)(H,50,51)/t25?,32?,33?,35-/m0/s1
InChIKeyAKXIJQKQEHAYBN-KYNXVIGGSA-N
XLogP3.10
TPSA185.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.87
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[2-[[5-[(2-amino-2-methylpropanoyl)amino]-2,2-dimethyl-4-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-3-(4-benzoylphenyl)propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
CID 126614398
2-amino-N-[1-[[1-[[1-[[1-[[3-(4-benzoylphenyl)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 138699197
2-[[2-[[2-[[2-[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-3-[4-[(R)-hydroxy(phenyl)methyl]phenyl]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
CID 90273826
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157
2-acetamido-2-methyl-N-[(2R)-1-naphthalen-2-ylpropan-2-yl]propanamide
CID 97318164
N-[1-[[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-2-propylpentanamide
CID 58590593
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(benzenesulfonamido)-2-methylpropanamide
CID 22219222
methyl (2R)-2-[(4-benzoylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanoate
CID 149490898
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
CID 138480869
(2S)-N-[(1R)-1-amino-2-oxopropyl]-2-methyl-3-naphthalen-2-ylpropanamide
CID 71163130

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid (CID 126591806) is 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid is CNC(Cc1ccc2ccccc2c1)[C@H](O)NC(C)(C)C(=O)NC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is AKXIJQKQEHAYBN-KYNXVIGGSA-N. The full InChI is InChI=1S/C41H49N5O7/c1-25(37(50)51)43-38(52)40(2,3)46-36(49)33(23-26-16-20-30(21-17-26)34(47)29-13-8-7-9-14-29)44-39(53)41(4,5)45-35(48)32(42-6)24-27-18-19-28-12-10-11-15-31(28)22-27/h7-22,25,32-33,35,42,45,48H,23-24H2,1-6H3,(H,43,52)(H,44,53)(H,46,49)(H,50,51)/t25?,32?,33?,35-/m0/s1.
What are the key properties of 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid?
2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 723.87 g/mol, XLogP of 3.10, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-(4-benzoylphenyl)-2-[[2-[[(1S)-1-hydroxy-2-(methylamino)-3-naphthalen-2-ylpropyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 126591806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).