N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide

C33H45N5O8S2 — CID 71146146

About N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide

N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide (PubChem CID 71146146) has the molecular formula C33H45N5O8S2 and a molecular weight of 703.88 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide
• PubChem CID: 71146146
• Molecular Formula: C33H45N5O8S2
• Molecular Weight: 703.88 g/mol
• Exact Mass: 703.27
• IUPAC Name: N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCS(=O)(=O)N1CCN(Cc2cccnc2)CC1)S(=O)(=O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C33H45N5O8S2/c1-25(2)22-38(48(45,46)28-10-11-30(39)31(40)20-28)24-32(41)29(19-26-7-4-3-5-8-26)35-33(42)12-18-47(43,44)37-16-14-36(15-17-37)23-27-9-6-13-34-21-27/h3-11,13,20-21,25,29,32,39-41H,12,14-19,22-24H2,1-2H3,(H,35,42)/t29-,32+/m0/s1
• InChIKey: VZOFDSZPBZHFFP-BHDXBOSCSA-N
• XLogP: 1.77
• TPSA: 180.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.88
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide?

The IUPAC name of N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide (CID 71146146) is N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide.

What is the SMILES notation for N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide?

The canonical SMILES for N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCS(=O)(=O)N1CCN(Cc2cccnc2)CC1)S(=O)(=O)c1ccc(O)c(O)c1.

What is the InChIKey of N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide?

The InChIKey is VZOFDSZPBZHFFP-BHDXBOSCSA-N. The full InChI is InChI=1S/C33H45N5O8S2/c1-25(2)22-38(48(45,46)28-10-11-30(39)31(40)20-28)24-32(41)29(19-26-7-4-3-5-8-26)35-33(42)12-18-47(43,44)37-16-14-36(15-17-37)23-27-9-6-13-34-21-27/h3-11,13,20-21,25,29,32,39-41H,12,14-19,22-24H2,1-2H3,(H,35,42)/t29-,32+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide?

N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide has a molecular weight of 703.88 g/mol, XLogP of 1.77, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylpropanamide is sourced from PubChem (CID 71146146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).