(6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid

C30H40N2O7 — CID 67764799

IUPAC(6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)C(O)(CC(C)(C)C)C(=O)C(O)(CC(=O)[C@@H](Cc1ccccc1)NC)C(=O)O
InChIInChI=1S/C30H40N2O7/c1-28(2,3)19-30(39,25(34)23(32-5)17-21-14-10-7-11-15-21)26(35)29(38,27(36)37)18-24(33)22(31-4)16-20-12-8-6-9-13-20/h6-15,22-23,31-32,38-39H,16-19H2,1-5H3,(H,36,37)/t22-,23+,29?,30?/m1/s1
InChIKeyODJWLNZCXGCMKM-AATPJDTPSA-N
MW540.66 g/mol
LogP1.73
Rot. Bonds15

About (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid

(6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid (PubChem CID 67764799) has the molecular formula C30H40N2O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid.

Molecular Properties

Compound Name(6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid
PubChem CID67764799
Molecular FormulaC30H40N2O7
Molecular Weight540.66 g/mol
Exact Mass540.28
IUPAC Name(6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)C(O)(CC(C)(C)C)C(=O)C(O)(CC(=O)[C@@H](Cc1ccccc1)NC)C(=O)O
InChIInChI=1S/C30H40N2O7/c1-28(2,3)19-30(39,25(34)23(32-5)17-21-14-10-7-11-15-21)26(35)29(38,27(36)37)18-24(33)22(31-4)16-20-12-8-6-9-13-20/h6-15,22-23,31-32,38-39H,16-19H2,1-5H3,(H,36,37)/t22-,23+,29?,30?/m1/s1
InChIKeyODJWLNZCXGCMKM-AATPJDTPSA-N
XLogP1.73
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid with MolForge

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257
(6S)-6-[benzyl(methyl)amino]-2,4-dihydroxy-4,7-dimethyl-2-[(3S)-3-(methylamino)-2-oxobutyl]-3,5-dioxononanoic acid
CID 67719146
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
(2R)-N-ethyl-2-(methylamino)-3-phenylpropanamide
CID 10608375
(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
CID 100959272
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid?
The IUPAC name of (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid (CID 67764799) is (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid.
What is the SMILES notation for (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid?
The canonical SMILES for (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid is CN[C@@H](Cc1ccccc1)C(=O)C(O)(CC(C)(C)C)C(=O)C(O)(CC(=O)[C@@H](Cc1ccccc1)NC)C(=O)O.
What is the InChIKey of (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid?
The InChIKey is ODJWLNZCXGCMKM-AATPJDTPSA-N. The full InChI is InChI=1S/C30H40N2O7/c1-28(2,3)19-30(39,25(34)23(32-5)17-21-14-10-7-11-15-21)26(35)29(38,27(36)37)18-24(33)22(31-4)16-20-12-8-6-9-13-20/h6-15,22-23,31-32,38-39H,16-19H2,1-5H3,(H,36,37)/t22-,23+,29?,30?/m1/s1.
What are the key properties of (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid?
(6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid has a molecular weight of 540.66 g/mol, XLogP of 1.73, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2,2-dimethylpropyl)-2,4-dihydroxy-6-(methylamino)-2-[(3R)-3-(methylamino)-2-oxo-4-phenylbutyl]-3,5-dioxo-7-phenylheptanoic acid is sourced from PubChem (CID 67764799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).