(3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide

C46H61N3O5 — CID 70460673

IUPAC(3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)[C@H](CC(C)C)N(C(=O)C(N)CC1CCCC1)C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C46H61N3O5/c1-5-31(4)41(29-50)48-44(52)28-43(51)42(24-30(2)3)49(46(54)40(47)25-32-14-6-7-15-32)45(53)37(26-35-20-12-18-33-16-8-10-22-38(33)35)27-36-21-13-19-34-17-9-11-23-39(34)36/h8-13,16-23,30-32,37,40-43,50-51H,5-7,14-15,24-29,47H2,1-4H3,(H,48,52)/t31-,40?,41+,42-,43-/m0/s1
InChIKeyJJQQBONPEWLLTA-UVSGMDQFSA-N
MW736.01 g/mol
LogP7.35
Rot. Bonds18

About (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide

(3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide (PubChem CID 70460673) has the molecular formula C46H61N3O5 and a molecular weight of 736.01 g/mol. Its IUPAC name is (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide
PubChem CID70460673
Molecular FormulaC46H61N3O5
Molecular Weight736.01 g/mol
Exact Mass735.46
IUPAC Name(3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)[C@H](CC(C)C)N(C(=O)C(N)CC1CCCC1)C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIInChI=1S/C46H61N3O5/c1-5-31(4)41(29-50)48-44(52)28-43(51)42(24-30(2)3)49(46(54)40(47)25-32-14-6-7-15-32)45(53)37(26-35-20-12-18-33-16-8-10-22-38(33)35)27-36-21-13-19-34-17-9-11-23-39(34)36/h8-13,16-23,30-32,37,40-43,50-51H,5-7,14-15,24-29,47H2,1-4H3,(H,48,52)/t31-,40?,41+,42-,43-/m0/s1
InChIKeyJJQQBONPEWLLTA-UVSGMDQFSA-N
XLogP7.35
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.01
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide 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

(3S,4S)-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459771
(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-N-(2-ethoxyethyl)-3-hydroxy-6-methylheptanamide
CID 70460701
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 10415244
(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride
CID 70460039
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-1-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(3-methyl-1,3-thiazolidin-4-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 54158655
3-hydroxy-N-[(2S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(4-phenylbutanoylamino)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70428521
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 11741733
2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70427943
2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxoheptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429558
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
ethyl 4-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-(cyclobutylmethyl)-4-oxobutanoate
CID 90707065
(3S,4S)-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]-(2H-pyridin-1-ylmethyl)amino]-3-hydroxy-6-methylheptanamide
CID 70440984

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide?
The IUPAC name of (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide (CID 70460673) is (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide.
What is the SMILES notation for (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide?
The canonical SMILES for (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide is CC[C@H](C)[C@@H](CO)NC(=O)C[C@H](O)[C@H](CC(C)C)N(C(=O)C(N)CC1CCCC1)C(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.
What is the InChIKey of (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide?
The InChIKey is JJQQBONPEWLLTA-UVSGMDQFSA-N. The full InChI is InChI=1S/C46H61N3O5/c1-5-31(4)41(29-50)48-44(52)28-43(51)42(24-30(2)3)49(46(54)40(47)25-32-14-6-7-15-32)45(53)37(26-35-20-12-18-33-16-8-10-22-38(33)35)27-36-21-13-19-34-17-9-11-23-39(34)36/h8-13,16-23,30-32,37,40-43,50-51H,5-7,14-15,24-29,47H2,1-4H3,(H,48,52)/t31-,40?,41+,42-,43-/m0/s1.
What are the key properties of (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide?
(3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide has a molecular weight of 736.01 g/mol, XLogP of 7.35, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(2-amino-3-cyclopentylpropanoyl)-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide is sourced from PubChem (CID 70460673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).