(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

C33H51N3O4 — CID 10415244

IUPAC(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
SMILESCCC(C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C33H51N3O4/c1-5-22(4)30(36-32(39)27(34)19-23-12-7-6-8-13-23)33(40)35-28(31(38)29(37)18-21(2)3)20-25-16-11-15-24-14-9-10-17-26(24)25/h9-11,14-17,21-23,27-31,37-38H,5-8,12-13,18-20,34H2,1-4H3,(H,35,40)(H,36,39)/t22?,27-,28-,29-,30-,31+/m0/s1
InChIKeyIRLBBWWSBACMEE-DVRBWYGUSA-N
MW553.79 g/mol
LogP4.46
Rot. Bonds14

About (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

(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 (PubChem CID 10415244) has the molecular formula C33H51N3O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10415244
Molecular FormulaC33H51N3O4
Molecular Weight553.79 g/mol
Exact Mass553.39
IUPAC Name(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
SMILESCCC(C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C33H51N3O4/c1-5-22(4)30(36-32(39)27(34)19-23-12-7-6-8-13-23)33(40)35-28(31(38)29(37)18-21(2)3)20-25-16-11-15-24-14-9-10-17-26(24)25/h9-11,14-17,21-23,27-31,37-38H,5-8,12-13,18-20,34H2,1-4H3,(H,35,40)(H,36,39)/t22?,27-,28-,29-,30-,31+/m0/s1
InChIKeyIRLBBWWSBACMEE-DVRBWYGUSA-N
XLogP4.46
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.79
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide
CID 10458991
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 11741733
(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
(2S)-2-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylpentanamide
CID 140518585
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10456779
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-(4-naphthalen-1-ylcyclohexyl)heptan-2-yl]pent-4-enamide
CID 10344489
tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate
CID 67852737
(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
CID 15172799
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
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate
CID 70065140
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 70440596

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (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?
The InChIKey is IRLBBWWSBACMEE-DVRBWYGUSA-N. The full InChI is InChI=1S/C33H51N3O4/c1-5-22(4)30(36-32(39)27(34)19-23-12-7-6-8-13-23)33(40)35-28(31(38)29(37)18-21(2)3)20-25-16-11-15-24-14-9-10-17-26(24)25/h9-11,14-17,21-23,27-31,37-38H,5-8,12-13,18-20,34H2,1-4H3,(H,35,40)(H,36,39)/t22?,27-,28-,29-,30-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.79 g/mol, XLogP of 4.46, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10415244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).