(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid

C30H39N5O8S — CID 177107703

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

(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid (PubChem CID 177107703) has the molecular formula C30H39N5O8S and a molecular weight of 629.74 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
• PubChem CID: 177107703
• Molecular Formula: C30H39N5O8S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.25
• IUPAC Name: (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
• SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(O)S(=O)(=O)O)N(C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C3CC3)C[C@@H]21
• InChI: InChI=1S/C30H39N5O8S/c1-30(2)18-14-35(28(39)23(15-9-10-15)34-26(37)20-12-16-6-3-4-8-19(16)32-20)24(22(18)30)27(38)33-21(29(40)44(41,42)43)13-17-7-5-11-31-25(17)36/h3-4,6,8,12,15,17-18,21-24,29,32,40H,5,7,9-11,13-14H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)(H,41,42,43)/t17-,18-,21-,22-,23-,24-,29?/m0/s1
• InChIKey: RGJVMVKFMOBPCX-GFEOYZOSSA-N
• XLogP: 0.77
• TPSA: 198.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid (CID 177107703) is (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid is CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(O)S(=O)(=O)O)N(C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C3CC3)C[C@@H]21.

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

The InChIKey is RGJVMVKFMOBPCX-GFEOYZOSSA-N. The full InChI is InChI=1S/C30H39N5O8S/c1-30(2)18-14-35(28(39)23(15-9-10-15)34-26(37)20-12-16-6-3-4-8-19(16)32-20)24(22(18)30)27(38)33-21(29(40)44(41,42)43)13-17-7-5-11-31-25(17)36/h3-4,6,8,12,15,17-18,21-24,29,32,40H,5,7,9-11,13-14H2,1-2H3,(H,31,36)(H,33,38)(H,34,37)(H,41,42,43)/t17-,18-,21-,22-,23-,24-,29?/m0/s1.

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

(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid has a molecular weight of 629.74 g/mol, XLogP of 0.77, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 177107703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).