(2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C27H25N3O8S — CID 54102663

IUPAC(2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc2c(=O)c(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)coc2c1
InChIInChI=1S/C27H25N3O8S/c1-27(2)21(26(35)36)30-24(34)19(25(30)39-27)29-23(33)18(13-7-5-4-6-8-13)28-22(32)16-12-38-17-11-14(37-3)9-10-15(17)20(16)31/h4-12,18-19,21,25H,1-3H3,(H,28,32)(H,29,33)(H,35,36)/t18?,19-,21+,25-/m1/s1
InChIKeyNBPAMDAEOUMSPS-UVNMQBHFSA-N
MW551.58 g/mol
LogP1.90
Rot. Bonds7

About (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54102663) has the molecular formula C27H25N3O8S and a molecular weight of 551.58 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54102663
Molecular FormulaC27H25N3O8S
Molecular Weight551.58 g/mol
Exact Mass551.14
IUPAC Name(2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc2c(=O)c(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)coc2c1
InChIInChI=1S/C27H25N3O8S/c1-27(2)21(26(35)36)30-24(34)19(25(30)39-27)29-23(33)18(13-7-5-4-6-8-13)28-22(32)16-12-38-17-11-14(37-3)9-10-15(17)20(16)31/h4-12,18-19,21,25H,1-3H3,(H,28,32)(H,29,33)(H,35,36)/t18?,19-,21+,25-/m1/s1
InChIKeyNBPAMDAEOUMSPS-UVNMQBHFSA-N
XLogP1.90
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R,6R)-6-[[2-[(6-ethyl-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54270279
6-[[2-[(6-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 71466719
6-[[2-[(6-methoxy-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54072530
6-[[2-[(7-methoxy-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12911861
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
(2S,5R,6R)-6-[[2-[(8-methoxycarbonyloxy-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54023884
(2S,5R,6R)-3,3-dimethyl-6-[[2-[(6-methyl-2-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54549354
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10054550
3,3-dimethyl-7-oxo-6-[[(2R)-2-[(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 12911902
(2S,5R,6R)-6-[[2-[(3,4-diacetyloxybenzoyl)carbamoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22812724
(2S,5R,6R)-6-[[2-[(1-hydroxy-4H-quinoxaline-2-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70566203
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54102663) is (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccc2c(=O)c(C(=O)NC(C(=O)N[C@@H]3C(=O)N4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)c3ccccc3)coc2c1.
What is the InChIKey of (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NBPAMDAEOUMSPS-UVNMQBHFSA-N. The full InChI is InChI=1S/C27H25N3O8S/c1-27(2)21(26(35)36)30-24(34)19(25(30)39-27)29-23(33)18(13-7-5-4-6-8-13)28-22(32)16-12-38-17-11-14(37-3)9-10-15(17)20(16)31/h4-12,18-19,21,25H,1-3H3,(H,28,32)(H,29,33)(H,35,36)/t18?,19-,21+,25-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 551.58 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-[(7-methoxy-4-oxochromene-3-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54102663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).