(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid

C35H45N3O7 — CID 70459295

IUPAC(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C35H45N3O7/c1-22(2)17-28(31(39)20-32(40)41)36-33(42)29(18-23(3)4)37-34(43)30(38-35(44)45-21-24-11-6-5-7-12-24)19-26-15-10-14-25-13-8-9-16-27(25)26/h5-16,22-23,28-31,39H,17-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,44)(H,40,41)/t28-,29-,30-,31-/m0/s1
InChIKeyFSPQDVHOYCHYFA-ORYMTKCHSA-N
MW619.76 g/mol
LogP4.57
Rot. Bonds16

About (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid

(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid (PubChem CID 70459295) has the molecular formula C35H45N3O7 and a molecular weight of 619.76 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
PubChem CID70459295
Molecular FormulaC35H45N3O7
Molecular Weight619.76 g/mol
Exact Mass619.33
IUPAC Name(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C35H45N3O7/c1-22(2)17-28(31(39)20-32(40)41)36-33(42)29(18-23(3)4)37-34(43)30(38-35(44)45-21-24-11-6-5-7-12-24)19-26-15-10-14-25-13-8-9-16-27(25)26/h5-16,22-23,28-31,39H,17-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,44)(H,40,41)/t28-,29-,30-,31-/m0/s1
InChIKeyFSPQDVHOYCHYFA-ORYMTKCHSA-N
XLogP4.57
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.76
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid with MolForge

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Related Compounds

methyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70441250
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101
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
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoyl]amino]heptanoate
CID 70429583
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate
CID 70427880
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429274
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
benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428700
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
(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-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428838
[(1R)-2-methyl-1-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]propyl]boronic acid
CID 176661845

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid?
The IUPAC name of (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid (CID 70459295) is (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid?
The InChIKey is FSPQDVHOYCHYFA-ORYMTKCHSA-N. The full InChI is InChI=1S/C35H45N3O7/c1-22(2)17-28(31(39)20-32(40)41)36-33(42)29(18-23(3)4)37-34(43)30(38-35(44)45-21-24-11-6-5-7-12-24)19-26-15-10-14-25-13-8-9-16-27(25)26/h5-16,22-23,28-31,39H,17-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,44)(H,40,41)/t28-,29-,30-,31-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid?
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid has a molecular weight of 619.76 g/mol, XLogP of 4.57, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid is sourced from PubChem (CID 70459295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).