(4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C27H44N6O6S2 — CID 22873955

About (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22873955) has the molecular formula C27H44N6O6S2 and a molecular weight of 612.82 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 22873955
• Molecular Formula: C27H44N6O6S2
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.28
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSCCC(=O)N(CCNC(N)=O)CN4CCCCC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C27H44N6O6S2/c1-16-22-21(17(2)34)25(36)33(22)23(26(37)38)24(16)41-19-12-18(30-13-19)14-40-11-6-20(35)32(10-7-29-27(28)39)15-31-8-4-3-5-9-31/h16-19,21-22,30,34H,3-15H2,1-2H3,(H,37,38)(H3,28,29,39)/t16-,17-,18+,19+,21-,22-/m1/s1
• InChIKey: AXIHBKZIMUCYHA-OBEDZEBVSA-N
• XLogP: 0.67
• TPSA: 168.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22873955) is (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSCCC(=O)N(CCNC(N)=O)CN4CCCCC4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is AXIHBKZIMUCYHA-OBEDZEBVSA-N. The full InChI is InChI=1S/C27H44N6O6S2/c1-16-22-21(17(2)34)25(36)33(22)23(26(37)38)24(16)41-19-12-18(30-13-19)14-40-11-6-20(35)32(10-7-29-27(28)39)15-31-8-4-3-5-9-31/h16-19,21-22,30,34H,3-15H2,1-2H3,(H,37,38)(H3,28,29,39)/t16-,17-,18+,19+,21-,22-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 612.82 g/mol, XLogP of 0.67, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[[3-[2-(carbamoylamino)ethyl-(piperidin-1-ylmethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22873955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).