(2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide

C31H44N4O7S — CID 59971895

About (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide

(2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide (PubChem CID 59971895) has the molecular formula C31H44N4O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide
• PubChem CID: 59971895
• Molecular Formula: C31H44N4O7S
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.29
• IUPAC Name: (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CN1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H44N4O7S/c1-22(2)19-35(43(39,40)25-11-12-28-29(18-25)42-16-15-41-28)20-27(36)26(17-24-9-5-4-6-10-24)33-31(38)23(3)32-30(37)21-34-13-7-8-14-34/h4-6,9-12,18,22-23,26-27,36H,7-8,13-17,19-21H2,1-3H3,(H,32,37)(H,33,38)/t23-,26-,27+/m0/s1
• InChIKey: PJCSYKPEVPSZKJ-MSLLRLGPSA-N
• XLogP: 1.79
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide (CID 59971895) is (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CN1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide?

The InChIKey is PJCSYKPEVPSZKJ-MSLLRLGPSA-N. The full InChI is InChI=1S/C31H44N4O7S/c1-22(2)19-35(43(39,40)25-11-12-28-29(18-25)42-16-15-41-28)20-27(36)26(17-24-9-5-4-6-10-24)33-31(38)23(3)32-30(37)21-34-13-7-8-14-34/h4-6,9-12,18,22-23,26-27,36H,7-8,13-17,19-21H2,1-3H3,(H,32,37)(H,33,38)/t23-,26-,27+/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide?

(2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide has a molecular weight of 616.78 g/mol, XLogP of 1.79, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-pyrrolidin-1-ylacetyl)amino]propanamide is sourced from PubChem (CID 59971895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).