2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

C35H43N7O4 — CID 10508193

IUPAC2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(C)N
InChIInChI=1S/C35H43N7O4/c1-35(2,36)34(46)40-28(20-27-21-38-22-39-27)32(44)42(5)30(19-24-15-16-25-13-9-10-14-26(25)17-24)33(45)41(4)29(31(43)37-3)18-23-11-7-6-8-12-23/h6-17,21-22,28-30H,18-20,36H2,1-5H3,(H,37,43)(H,38,39)(H,40,46)/t28-,29+,30+/m0/s1
InChIKeyICWPMXDQQGBJQA-FRXPANAUSA-N
MW625.77 g/mol
LogP2.21
Rot. Bonds13

About 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 10508193) has the molecular formula C35H43N7O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID10508193
Molecular FormulaC35H43N7O4
Molecular Weight625.77 g/mol
Exact Mass625.34
IUPAC Name2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(C)N
InChIInChI=1S/C35H43N7O4/c1-35(2,36)34(46)40-28(20-27-21-38-22-39-27)32(44)42(5)30(19-24-15-16-25-13-9-10-14-26(25)17-24)33(45)41(4)29(31(43)37-3)18-23-11-7-6-8-12-23/h6-17,21-22,28-30H,18-20,36H2,1-5H3,(H,37,43)(H,38,39)(H,40,46)/t28-,29+,30+/m0/s1
InChIKeyICWPMXDQQGBJQA-FRXPANAUSA-N
XLogP2.21
TPSA153.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

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(S)-alpha-Amino-N-2-naphthyl-1H-imidazole-4-propionamide
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CID 9898183
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Ac-His-Arg-D-Phe(4-I)-Tic-NH2
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Ac-His-Arg-D-Phe(4-I)-D-Tic-NH2
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (CID 10508193) is 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(C)(C)N.
What is the InChIKey of 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is ICWPMXDQQGBJQA-FRXPANAUSA-N. The full InChI is InChI=1S/C35H43N7O4/c1-35(2,36)34(46)40-28(20-27-21-38-22-39-27)32(44)42(5)30(19-24-15-16-25-13-9-10-14-26(25)17-24)33(45)41(4)29(31(43)37-3)18-23-11-7-6-8-12-23/h6-17,21-22,28-30H,18-20,36H2,1-5H3,(H,37,43)(H,38,39)(H,40,46)/t28-,29+,30+/m0/s1.
What are the key properties of 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 625.77 g/mol, XLogP of 2.21, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 10508193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).