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

C25H39N11O5S — CID 170349235

About (4R,5S,6R)-3-[(3S,5S)-5-[4-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349235) has the molecular formula C25H39N11O5S and a molecular weight of 605.73 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[4-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349235
• Molecular Formula: C25H39N11O5S
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.29
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(CC(N)CN)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H39N11O5S/c1-13-20-19(14(2)30-18(37)11-35-12-29-31-32-35)24(39)36(20)21(25(40)41)22(13)42-16-7-17(28-9-16)23(38)34-5-3-33(4-6-34)10-15(27)8-26/h12-17,19-20,28H,3-11,26-27H2,1-2H3,(H,30,37)(H,40,41)/t13-,14?,15?,16+,17+,19-,20-/m1/s1
• InChIKey: YYAHYTVBYKCTSQ-CVSDFJEUSA-N
• XLogP: -3.16
• TPSA: 217.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[4-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349235) is (4R,5S,6R)-3-[(3S,5S)-5-[4-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCN(CC(N)CN)CC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is YYAHYTVBYKCTSQ-CVSDFJEUSA-N. The full InChI is InChI=1S/C25H39N11O5S/c1-13-20-19(14(2)30-18(37)11-35-12-29-31-32-35)24(39)36(20)21(25(40)41)22(13)42-16-7-17(28-9-16)23(38)34-5-3-33(4-6-34)10-15(27)8-26/h12-17,19-20,28H,3-11,26-27H2,1-2H3,(H,30,37)(H,40,41)/t13-,14?,15?,16+,17+,19-,20-/m1/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[4-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 605.73 g/mol, XLogP of -3.16, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[4-(2,3-diaminopropyl)piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).