(6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C40H42N10O9S2 — CID 70517305

About (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70517305) has the molecular formula C40H42N10O9S2 and a molecular weight of 870.97 g/mol. Its IUPAC name is (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70517305
• Molecular Formula: C40H42N10O9S2
• Molecular Weight: 870.97 g/mol
• Exact Mass: 870.26
• IUPAC Name: (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC(=O)OC1CN[C@H](C(=O)N(C(C)=O)c2ccc(-c3ccc(CN(C(=O)C(N)c4ccccc4)C4C(=O)N5C(C(=O)O)=C(CSc6nnnn6C)CS[C@@H]45)c(=O)[nH]3)cc2)C1
• InChI: InChI=1S/C40H42N10O9S2/c1-4-30(52)59-27-16-29(42-17-27)35(54)49(21(2)51)26-13-10-22(11-14-26)28-15-12-24(34(53)43-28)18-48(36(55)31(41)23-8-6-5-7-9-23)33-37(56)50-32(39(57)58)25(19-60-38(33)50)20-61-40-44-45-46-47(40)3/h5-15,27,29,31,33,38,42H,4,16-20,41H2,1-3H3,(H,43,53)(H,57,58)/t27?,29-,31?,33?,38-/m0/s1
• InChIKey: AACARQTYXAOKPO-XZPFQSTASA-N
• XLogP: 1.57
• TPSA: 256.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.97
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70517305) is (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(=O)OC1CN[C@H](C(=O)N(C(C)=O)c2ccc(-c3ccc(CN(C(=O)C(N)c4ccccc4)C4C(=O)N5C(C(=O)O)=C(CSc6nnnn6C)CS[C@@H]45)c(=O)[nH]3)cc2)C1.

What is the InChIKey of (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AACARQTYXAOKPO-XZPFQSTASA-N. The full InChI is InChI=1S/C40H42N10O9S2/c1-4-30(52)59-27-16-29(42-17-27)35(54)49(21(2)51)26-13-10-22(11-14-26)28-15-12-24(34(53)43-28)18-48(36(55)31(41)23-8-6-5-7-9-23)33-37(56)50-32(39(57)58)25(19-60-38(33)50)20-61-40-44-45-46-47(40)3/h5-15,27,29,31,33,38,42H,4,16-20,41H2,1-3H3,(H,43,53)(H,57,58)/t27?,29-,31?,33?,38-/m0/s1.

What are the key properties of (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 870.97 g/mol, XLogP of 1.57, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-amino-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70517305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).