(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H37N9O7S2 — CID 159900070

About (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159900070) has the molecular formula C25H37N9O7S2 and a molecular weight of 639.76 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 159900070
• Molecular Formula: C25H37N9O7S2
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.23
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@@H](N)C[C@H]4CNS(C)(=O)=O)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H37N9O7S2/c1-12(4-16(35)10-32-11-28-30-31-32)19-20-13(2)22(21(25(38)39)34(20)24(19)37)42-17-6-18(27-8-17)23(36)33-9-14(26)5-15(33)7-29-43(3,40)41/h11-15,17-20,27,29H,4-10,26H2,1-3H3,(H,38,39)/t12-,13+,14-,15-,17-,18-,19+,20+/m0/s1
• InChIKey: NVVLKEGTECRRHI-FRIWSINESA-N
• XLogP: -2.02
• TPSA: 222.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159900070) is (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@@H](N)C[C@H]4CNS(C)(=O)=O)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is NVVLKEGTECRRHI-FRIWSINESA-N. The full InChI is InChI=1S/C25H37N9O7S2/c1-12(4-16(35)10-32-11-28-30-31-32)19-20-13(2)22(21(25(38)39)34(20)24(19)37)42-17-6-18(27-8-17)23(36)33-9-14(26)5-15(33)7-29-43(3,40)41/h11-15,17-20,27,29H,4-10,26H2,1-3H3,(H,38,39)/t12-,13+,14-,15-,17-,18-,19+,20+/m0/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 639.76 g/mol, XLogP of -2.02, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-(methanesulfonamidomethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159900070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).