(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

C28H42N4O7 — CID 67958041

IUPAC(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCC[C@@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C
InChIInChI=1S/C28H42N4O7/c1-6-7-13-23(39-5)18(4)25(34)30-24(17(2)3)26(35)29-22(16-19-10-8-11-20(33)15-19)27(36)32-14-9-12-21(31-32)28(37)38/h6,8,10-11,15,17-18,21-24,31,33H,1,7,9,12-14,16H2,2-5H3,(H,29,35)(H,30,34)(H,37,38)/t18-,21+,22+,23-,24+/m1/s1
InChIKeyJOOFUCGWTBUJEO-XNQICQOHSA-N
MW546.67 g/mol
LogP1.76
Rot. Bonds14

About (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (PubChem CID 67958041) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
PubChem CID67958041
Molecular FormulaC28H42N4O7
Molecular Weight546.67 g/mol
Exact Mass546.31
IUPAC Name(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
SMILESC=CCC[C@@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C
InChIInChI=1S/C28H42N4O7/c1-6-7-13-23(39-5)18(4)25(34)30-24(17(2)3)26(35)29-22(16-19-10-8-11-20(33)15-19)27(36)32-14-9-12-21(31-32)28(37)38/h6,8,10-11,15,17-18,21-24,31,33H,1,7,9,12-14,16H2,2-5H3,(H,29,35)(H,30,34)(H,37,38)/t18-,21+,22+,23-,24+/m1/s1
InChIKeyJOOFUCGWTBUJEO-XNQICQOHSA-N
XLogP1.76
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide
CID 121479790
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 154954503
propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 135291170
methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 170197006
(5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 89388776
tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67959575
1-[2-[[2-[[2-[4-[3-(1-hydroxyethyl)phenyl]phenoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123393415
1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 142351920
1-[2-[[2-(4,4-dimethylhept-6-enoylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 123709747
(1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride
CID 161254051
methyl (3S)-1-[(2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]diazinane-3-carboxylate
CID 101179015

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid (CID 67958041) is (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is C=CCC[C@@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc(O)c1)C(=O)N1CCC[C@@H](C(=O)O)N1)C(C)C.
What is the InChIKey of (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
The InChIKey is JOOFUCGWTBUJEO-XNQICQOHSA-N. The full InChI is InChI=1S/C28H42N4O7/c1-6-7-13-23(39-5)18(4)25(34)30-24(17(2)3)26(35)29-22(16-19-10-8-11-20(33)15-19)27(36)32-14-9-12-21(31-32)28(37)38/h6,8,10-11,15,17-18,21-24,31,33H,1,7,9,12-14,16H2,2-5H3,(H,29,35)(H,30,34)(H,37,38)/t18-,21+,22+,23-,24+/m1/s1.
What are the key properties of (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid?
(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid has a molecular weight of 546.67 g/mol, XLogP of 1.76, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid is sourced from PubChem (CID 67958041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).