(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

C29H42N4O10S — CID 172643541

About (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 172643541) has the molecular formula C29H42N4O10S and a molecular weight of 638.74 g/mol. Its IUPAC name is (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 172643541
• Molecular Formula: C29H42N4O10S
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.26
• IUPAC Name: (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• SMILES: CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
• InChI: InChI=1S/C29H42N4O10S/c1-17(2)12-23(26(35)31-24(27(36)44(39,40)41)13-19-10-11-30-25(19)34)32-28(37)43-22-14-20-8-9-21(15-22)33(20)29(38)42-16-18-6-4-3-5-7-18/h3-7,17,19-24,27,36H,8-16H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)(H,39,40,41)/t19-,20?,21?,22?,23-,24-,27?/m0/s1
• InChIKey: WXUXKYHKISGJIL-LRYZAHPQSA-N
• XLogP: 1.68
• TPSA: 200.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 172643541) is (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The canonical SMILES for (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O.

What is the InChIKey of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is WXUXKYHKISGJIL-LRYZAHPQSA-N. The full InChI is InChI=1S/C29H42N4O10S/c1-17(2)12-23(26(35)31-24(27(36)44(39,40)41)13-19-10-11-30-25(19)34)32-28(37)43-22-14-20-8-9-21(15-22)33(20)29(38)42-16-18-6-4-3-5-7-18/h3-7,17,19-24,27,36H,8-16H2,1-2H3,(H,30,34)(H,31,35)(H,32,37)(H,39,40,41)/t19-,20?,21?,22?,23-,24-,27?/m0/s1.

What are the key properties of (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 638.74 g/mol, XLogP of 1.68, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 172643541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).