(2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C30H45N5O9S — CID 118893120

IUPAC(2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCCN(O)C(=O)CCC(=O)NC(C(=O)NC1C(O)N2C1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
InChIInChI=1S/C30H45N5O9S/c1-29(2,3)44-28(42)31-16-10-7-11-17-34(43)20(37)15-14-19(36)32-21(18-12-8-6-9-13-18)24(38)33-22-25(39)35-23(27(40)41)30(4,5)45-26(22)35/h6,8-9,12-13,21-23,25-26,39,43H,7,10-11,14-17H2,1-5H3,(H,31,42)(H,32,36)(H,33,38)(H,40,41)/t21?,22?,23-,25?,26?/m0/s1
InChIKeyYDIOYXMCOJKHHB-AHLKCSRISA-N
MW651.78 g/mol
LogP1.96
Rot. Bonds14

About (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 118893120) has the molecular formula C30H45N5O9S and a molecular weight of 651.78 g/mol. Its IUPAC name is (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID118893120
Molecular FormulaC30H45N5O9S
Molecular Weight651.78 g/mol
Exact Mass651.29
IUPAC Name(2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCCN(O)C(=O)CCC(=O)NC(C(=O)NC1C(O)N2C1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
InChIInChI=1S/C30H45N5O9S/c1-29(2,3)44-28(42)31-16-10-7-11-17-34(43)20(37)15-14-19(36)32-21(18-12-8-6-9-13-18)24(38)33-22-25(39)35-23(27(40)41)30(4,5)45-26(22)35/h6,8-9,12-13,21-23,25-26,39,43H,7,10-11,14-17H2,1-5H3,(H,31,42)(H,32,36)(H,33,38)(H,40,41)/t21?,22?,23-,25?,26?/m0/s1
InChIKeyYDIOYXMCOJKHHB-AHLKCSRISA-N
XLogP1.96
TPSA197.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.78
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 118893120) is (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)(C)OC(=O)NCCCCCN(O)C(=O)CCC(=O)NC(C(=O)NC1C(O)N2C1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YDIOYXMCOJKHHB-AHLKCSRISA-N. The full InChI is InChI=1S/C30H45N5O9S/c1-29(2,3)44-28(42)31-16-10-7-11-17-34(43)20(37)15-14-19(36)32-21(18-12-8-6-9-13-18)24(38)33-22-25(39)35-23(27(40)41)30(4,5)45-26(22)35/h6,8-9,12-13,21-23,25-26,39,43H,7,10-11,14-17H2,1-5H3,(H,31,42)(H,32,36)(H,33,38)(H,40,41)/t21?,22?,23-,25?,26?/m0/s1.
What are the key properties of (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 651.78 g/mol, XLogP of 1.96, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-hydroxy-6-[[2-[[4-[hydroxy-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 118893120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).