sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate

C31H40N5NaO8S — CID 177107710

About sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate

sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate (PubChem CID 177107710) has the molecular formula C31H40N5NaO8S and a molecular weight of 665.75 g/mol. Its IUPAC name is sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate
• PubChem CID: 177107710
• Molecular Formula: C31H40N5NaO8S
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.25
• IUPAC Name: sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate
• SMILES: Cc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(O)S(=O)(=O)[O-])C4(C)C)C3CC3)cc12.[Na+]
• InChI: InChI=1S/C31H41N5O8S.Na/c1-15-6-4-8-20-18(15)13-21(33-20)27(38)35-24(16-9-10-16)29(40)36-14-19-23(31(19,2)3)25(36)28(39)34-22(30(41)45(42,43)44)12-17-7-5-11-32-26(17)37;/h4,6,8,13,16-17,19,22-25,30,33,41H,5,7,9-12,14H2,1-3H3,(H,32,37)(H,34,39)(H,35,38)(H,42,43,44);/q;+1/p-1/t17-,19-,22-,23-,24-,25-,30?;/m0./s1
• InChIKey: VFLQMLHVTVZDJH-ZUWNMDJDSA-M
• XLogP: -2.26
• TPSA: 200.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate?

The IUPAC name of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate (CID 177107710) is sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate is Cc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(O)S(=O)(=O)[O-])C4(C)C)C3CC3)cc12.[Na+].

What is the InChIKey of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate?

The InChIKey is VFLQMLHVTVZDJH-ZUWNMDJDSA-M. The full InChI is InChI=1S/C31H41N5O8S.Na/c1-15-6-4-8-20-18(15)13-21(33-20)27(38)35-24(16-9-10-16)29(40)36-14-19-23(31(19,2)3)25(36)28(39)34-22(30(41)45(42,43)44)12-17-7-5-11-32-26(17)37;/h4,6,8,13,16-17,19,22-25,30,33,41H,5,7,9-12,14H2,1-3H3,(H,32,37)(H,34,39)(H,35,38)(H,42,43,44);/q;+1/p-1/t17-,19-,22-,23-,24-,25-,30?;/m0./s1.

What are the key properties of sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate?

sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate has a molecular weight of 665.75 g/mol, XLogP of -2.26, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-methyl-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 177107710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).