N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide

C42H54N6O6 — CID 70394493

IUPACN-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide
SMILESCC(C)CC(=O)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C42H54N6O6/c1-27(2)19-35(37(49)24-40(52)48-39(51)20-28(3)4)46-42(54)36(23-33-25-43-26-45-33)47-41(53)32(21-31-15-10-14-30-13-8-9-16-34(30)31)22-38(50)44-18-17-29-11-6-5-7-12-29/h5-16,25-28,32,35-37,49H,17-24H2,1-4H3,(H,43,45)(H,44,50)(H,46,54)(H,47,53)(H,48,51,52)/t32?,35-,36-,37-/m0/s1
InChIKeyLPOUHIXFIUKVFW-AGDWLBJDSA-N
MW738.93 g/mol
LogP4.17
Rot. Bonds20

About N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide

N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide (PubChem CID 70394493) has the molecular formula C42H54N6O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide
PubChem CID70394493
Molecular FormulaC42H54N6O6
Molecular Weight738.93 g/mol
Exact Mass738.41
IUPAC NameN-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide
SMILESCC(C)CC(=O)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C42H54N6O6/c1-27(2)19-35(37(49)24-40(52)48-39(51)20-28(3)4)46-42(54)36(23-33-25-43-26-45-33)47-41(53)32(21-31-15-10-14-30-13-8-9-16-34(30)31)22-38(50)44-18-17-29-11-6-5-7-12-29/h5-16,25-28,32,35-37,49H,17-24H2,1-4H3,(H,43,45)(H,44,50)(H,46,54)(H,47,53)(H,48,51,52)/t32?,35-,36-,37-/m0/s1
InChIKeyLPOUHIXFIUKVFW-AGDWLBJDSA-N
XLogP4.17
TPSA182.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 54.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(3S,4S)-1-hydrazinyl-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 15594287
3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide
CID 70460235
N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 54018973
benzyl N-[(2S)-1-[[(2S)-1-[[1-(ethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428849
benzyl N-[(2S)-1-[[(2R)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429547
benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428048
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429310
ethyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428096
3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride
CID 88660826
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 14073091
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 13420936
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428139

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide?
The IUPAC name of N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide (CID 70394493) is N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide.
What is the SMILES notation for N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide?
The canonical SMILES for N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide is CC(C)CC(=O)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)NCCc1ccccc1)Cc1cccc2ccccc12.
What is the InChIKey of N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide?
The InChIKey is LPOUHIXFIUKVFW-AGDWLBJDSA-N. The full InChI is InChI=1S/C42H54N6O6/c1-27(2)19-35(37(49)24-40(52)48-39(51)20-28(3)4)46-42(54)36(23-33-25-43-26-45-33)47-41(53)32(21-31-15-10-14-30-13-8-9-16-34(30)31)22-38(50)44-18-17-29-11-6-5-7-12-29/h5-16,25-28,32,35-37,49H,17-24H2,1-4H3,(H,43,45)(H,44,50)(H,46,54)(H,47,53)(H,48,51,52)/t32?,35-,36-,37-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide?
N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide has a molecular weight of 738.93 g/mol, XLogP of 4.17, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(3-methylbutanoylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-N'-(2-phenylethyl)butanediamide is sourced from PubChem (CID 70394493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).