(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide

C24H36N2O3 — CID 11741733

IUPAC(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C24H36N2O3/c1-5-16(4)22(25)24(29)26-20(23(28)21(27)13-15(2)3)14-18-11-8-10-17-9-6-7-12-19(17)18/h6-12,15-16,20-23,27-28H,5,13-14,25H2,1-4H3,(H,26,29)/t16?,20-,21-,22-,23+/m0/s1
InChIKeyUBHIQUQIUYCXPJ-RVFXHGKGSA-N
MW400.56 g/mol
LogP3.01
Rot. Bonds10

About (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide

(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide (PubChem CID 11741733) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
PubChem CID11741733
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C24H36N2O3/c1-5-16(4)22(25)24(29)26-20(23(28)21(27)13-15(2)3)14-18-11-8-10-17-9-6-7-12-19(17)18/h6-12,15-16,20-23,27-28H,5,13-14,25H2,1-4H3,(H,26,29)/t16?,20-,21-,22-,23+/m0/s1
InChIKeyUBHIQUQIUYCXPJ-RVFXHGKGSA-N
XLogP3.01
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(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
2-amino-3-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368637
2-amino-3-methyl-N-(naphthalen-1-ylmethyl)pentanamide;hydrochloride
CID 119709573
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 70440596
(2S)-2-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylpentanamide
CID 140518585
[1-[(2-amino-3-naphthalen-1-ylpropanoyl)amino]-3-methylbutyl]boronic acid
CID 3745541
methyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate;hydrochloride
CID 70440595
(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,6S)-2-amino-6-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-7-(1H-imidazol-5-yl)-4-(2-methylpropyl)-5-oxoheptanamide
CID 70492051
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
(2S,3S)-2-amino-N-[(2S)-3-hydroxy-1-(1H-indol-3-yl)-4-oxo-4-pyridin-2-ylbutan-2-yl]-3-methylpentanamide
CID 67680292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide (CID 11741733) is (2S)-2-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-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide is CCC(C)[C@H](N)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide?
The InChIKey is UBHIQUQIUYCXPJ-RVFXHGKGSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-5-16(4)22(25)24(29)26-20(23(28)21(27)13-15(2)3)14-18-11-8-10-17-9-6-7-12-19(17)18/h6-12,15-16,20-23,27-28H,5,13-14,25H2,1-4H3,(H,26,29)/t16?,20-,21-,22-,23+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide?
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide has a molecular weight of 400.56 g/mol, XLogP of 3.01, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 11741733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).