N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide

C35H45N7O5 — CID 56633906

IUPACN-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)C(=O)NN(Cc1ccccn1)C(=O)C[C@@H](O)CCC(C)C
InChIInChI=1S/C35H45N7O5/c1-23(2)15-16-29(44)19-33(45)42(20-27-12-7-8-17-37-27)39-34(46)31(38-25(4)43)18-28-21-40(35(47)24(3)36)22-41(28)32-14-9-11-26-10-5-6-13-30(26)32/h5-14,17,21,23-24,29,31,44H,15-16,18-20,22,36H2,1-4H3,(H,38,43)(H,39,46)/t24-,29-,31+/m0/s1
InChIKeyMMLRTKPRAYGDIM-YKZUFBCQSA-N
MW643.79 g/mol
LogP3.17
Rot. Bonds13

About N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide

N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide (PubChem CID 56633906) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
PubChem CID56633906
Molecular FormulaC35H45N7O5
Molecular Weight643.79 g/mol
Exact Mass643.35
IUPAC NameN-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)C(=O)NN(Cc1ccccn1)C(=O)C[C@@H](O)CCC(C)C
InChIInChI=1S/C35H45N7O5/c1-23(2)15-16-29(44)19-33(45)42(20-27-12-7-8-17-37-27)39-34(46)31(38-25(4)43)18-28-21-40(35(47)24(3)36)22-41(28)32-14-9-11-26-10-5-6-13-30(26)32/h5-14,17,21,23-24,29,31,44H,15-16,18-20,22,36H2,1-4H3,(H,38,43)(H,39,46)/t24-,29-,31+/m0/s1
InChIKeyMMLRTKPRAYGDIM-YKZUFBCQSA-N
XLogP3.17
TPSA161.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.79
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide (CID 56633906) is N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide is CC(=O)N[C@H](CC1=CN(C(=O)[C@H](C)N)CN1c1cccc2ccccc12)C(=O)NN(Cc1ccccn1)C(=O)C[C@@H](O)CCC(C)C.
What is the InChIKey of N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide?
The InChIKey is MMLRTKPRAYGDIM-YKZUFBCQSA-N. The full InChI is InChI=1S/C35H45N7O5/c1-23(2)15-16-29(44)19-33(45)42(20-27-12-7-8-17-37-27)39-34(46)31(38-25(4)43)18-28-21-40(35(47)24(3)36)22-41(28)32-14-9-11-26-10-5-6-13-30(26)32/h5-14,17,21,23-24,29,31,44H,15-16,18-20,22,36H2,1-4H3,(H,38,43)(H,39,46)/t24-,29-,31+/m0/s1.
What are the key properties of N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide?
N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide has a molecular weight of 643.79 g/mol, XLogP of 3.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[1-[(2S)-2-aminopropanoyl]-3-naphthalen-1-yl-2H-imidazol-4-yl]-1-[2-[(3S)-3-hydroxy-6-methylheptanoyl]-2-(pyridin-2-ylmethyl)hydrazinyl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 56633906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).