(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid

C30H31Cl2N3O8 — CID 58112404

IUPAC(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C30H31Cl2N3O8/c1-16(2)26(35-30(41)42-15-18-8-5-4-6-9-18)22(36)12-17(3)28(40)34-21(13-24(37)38)27(39)29-33-14-23(43-29)25-19(31)10-7-11-20(25)32/h4-11,14,16-17,21,26H,12-13,15H2,1-3H3,(H,34,40)(H,35,41)(H,37,38)/t17-,21+,26+/m1/s1
InChIKeyQXOVBUUDFPKMCM-GLEILKSWSA-N
MW632.50 g/mol
LogP5.34
Rot. Bonds14

About (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid

(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid (PubChem CID 58112404) has the molecular formula C30H31Cl2N3O8 and a molecular weight of 632.50 g/mol. Its IUPAC name is (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid
PubChem CID58112404
Molecular FormulaC30H31Cl2N3O8
Molecular Weight632.50 g/mol
Exact Mass631.15
IUPAC Name(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C30H31Cl2N3O8/c1-16(2)26(35-30(41)42-15-18-8-5-4-6-9-18)22(36)12-17(3)28(40)34-21(13-24(37)38)27(39)29-33-14-23(43-29)25-19(31)10-7-11-20(25)32/h4-11,14,16-17,21,26H,12-13,15H2,1-3H3,(H,34,40)(H,35,41)(H,37,38)/t17-,21+,26+/m1/s1
InChIKeyQXOVBUUDFPKMCM-GLEILKSWSA-N
XLogP5.34
TPSA164.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.50
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
3-[[2-[(2-benzamido-3-methylbutanoyl)-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid
CID 54393543
5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid
CID 159422022
3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid
CID 54482155
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
CID 135364565
(3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 87239696
6-fluoro-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,5-dioxohexanoic acid
CID 87754234
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid (CID 58112404) is (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.
What is the InChIKey of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid?
The InChIKey is QXOVBUUDFPKMCM-GLEILKSWSA-N. The full InChI is InChI=1S/C30H31Cl2N3O8/c1-16(2)26(35-30(41)42-15-18-8-5-4-6-9-18)22(36)12-17(3)28(40)34-21(13-24(37)38)27(39)29-33-14-23(43-29)25-19(31)10-7-11-20(25)32/h4-11,14,16-17,21,26H,12-13,15H2,1-3H3,(H,34,40)(H,35,41)(H,37,38)/t17-,21+,26+/m1/s1.
What are the key properties of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid has a molecular weight of 632.50 g/mol, XLogP of 5.34, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2R,5S)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58112404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).