(4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C45H51N5O14S2 — CID 58344477

About (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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 58344477) has the molecular formula C45H51N5O14S2 and a molecular weight of 950.06 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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: 58344477
• Molecular Formula: C45H51N5O14S2
• Molecular Weight: 950.06 g/mol
• Exact Mass: 949.29
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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](C(=O)Nc4cccc(C(=O)O[C@H](C)[C@@H](C(=O)O)[C@@H]5N=C(OC=O)C(S[C@@H]6CC[C@H](C(=O)Nc7cccc(C(=O)O)c7)C6)[C@@H]5C)c4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C45H51N5O14S2/c1-19-33(49-40(63-18-51)37(19)65-28-12-11-23(15-28)38(53)47-26-9-5-7-24(13-26)42(56)57)32(43(58)59)22(4)64-45(62)25-8-6-10-27(14-25)48-39(54)30-16-29(17-46-30)66-36-20(2)34-31(21(3)52)41(55)50(34)35(36)44(60)61/h5-10,13-14,18-23,28-34,37,46,52H,11-12,15-17H2,1-4H3,(H,47,53)(H,48,54)(H,56,57)(H,58,59)(H,60,61)/t19-,20-,21-,22-,23+,28-,29+,30+,31-,32-,33-,34-,37?/m1/s1
• InChIKey: PMALOIUSOFXPTJ-XAGUUUJRSA-N
• XLogP: 3.69
• TPSA: 287.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.06
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58344477) is (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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](C(=O)Nc4cccc(C(=O)O[C@H](C)[C@@H](C(=O)O)[C@@H]5N=C(OC=O)C(S[C@@H]6CC[C@H](C(=O)Nc7cccc(C(=O)O)c7)C6)[C@@H]5C)c4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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 PMALOIUSOFXPTJ-XAGUUUJRSA-N. The full InChI is InChI=1S/C45H51N5O14S2/c1-19-33(49-40(63-18-51)37(19)65-28-12-11-23(15-28)38(53)47-26-9-5-7-24(13-26)42(56)57)32(43(58)59)22(4)64-45(62)25-8-6-10-27(14-25)48-39(54)30-16-29(17-46-30)66-36-20(2)34-31(21(3)52)41(55)50(34)35(36)44(60)61/h5-10,13-14,18-23,28-34,37,46,52H,11-12,15-17H2,1-4H3,(H,47,53)(H,48,54)(H,56,57)(H,58,59)(H,60,61)/t19-,20-,21-,22-,23+,28-,29+,30+,31-,32-,33-,34-,37?/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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 950.06 g/mol, XLogP of 3.69, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[[3-[(1S,2R)-1-carboxy-1-[(2S,3R)-4-[(1R,3S)-3-[(3-carboxyphenyl)carbamoyl]cyclopentyl]sulfanyl-5-formyloxy-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]propan-2-yl]oxycarbonylphenyl]carbamoyl]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 58344477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).