(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H37N9O6S — CID 155117561

About (4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155117561) has the molecular formula C25H37N9O6S and a molecular weight of 591.70 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 155117561
• Molecular Formula: C25H37N9O6S
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.26
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC(CN)(CO)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H37N9O6S/c1-13-19-18(14(2)29-17(36)9-33-12-28-30-31-33)23(38)34(19)20(24(39)40)21(13)41-15-7-16(27-8-15)22(37)32-5-3-25(10-26,11-35)4-6-32/h12-16,18-19,27,35H,3-11,26H2,1-2H3,(H,29,36)(H,39,40)/t13-,14-,15+,16+,18-,19-/m1/s1
• InChIKey: VNBKLVXMXANZDJ-LWLHJNNISA-N
• XLogP: -2.03
• TPSA: 208.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155117561) is (4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC(CN)(CO)CC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is VNBKLVXMXANZDJ-LWLHJNNISA-N. The full InChI is InChI=1S/C25H37N9O6S/c1-13-19-18(14(2)29-17(36)9-33-12-28-30-31-33)23(38)34(19)20(24(39)40)21(13)41-15-7-16(27-8-15)22(37)32-5-3-25(10-26,11-35)4-6-32/h12-16,18-19,27,35H,3-11,26H2,1-2H3,(H,29,36)(H,39,40)/t13-,14-,15+,16+,18-,19-/m1/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 591.70 g/mol, XLogP of -2.03, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155117561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).