2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide

C50H73N6O9PS2 — CID 91447890

About 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide

2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide (PubChem CID 91447890) has the molecular formula C50H73N6O9PS2 and a molecular weight of 997.27 g/mol. Its IUPAC name is 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide.

Molecular Properties

• Compound Name: 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide
• PubChem CID: 91447890
• Molecular Formula: C50H73N6O9PS2
• Molecular Weight: 997.27 g/mol
• Exact Mass: 996.46
• IUPAC Name: 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide
• SMILES: CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CCCC1.C[C@H](CCCCCCc1ccccc1)NC(=O)CCS
• InChI: InChI=1S/C33H46N5O8PS.C17H27NOS/c1-48(45,46)38-27(15-7-10-18-34)30(39)37-29(19-23-11-3-2-4-12-23)47(43,44)22-33(16-8-9-17-33)32(42)36-28(31(40)41)20-24-21-35-26-14-6-5-13-25(24)26;1-15(18-17(19)13-14-20)9-5-2-3-6-10-16-11-7-4-8-12-16/h2-6,11-14,21,27-29,35,38H,7-10,15-20,22,34H2,1H3,(H,36,42)(H,37,39)(H,40,41)(H,43,44);4,7-8,11-12,15,20H,2-3,5-6,9-10,13-14H2,1H3,(H,18,19)/t27-,28?,29+;15-/m01/s1
• InChIKey: ULHSARRCBGGTJA-ZRTITZCISA-N
• XLogP: 6.85
• TPSA: 249.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.27
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide?

The IUPAC name of 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide (CID 91447890) is 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide.

What is the SMILES notation for 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide?

The canonical SMILES for 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide is CS(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC1(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)CCCC1.C[C@H](CCCCCCc1ccccc1)NC(=O)CCS.

What is the InChIKey of 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide?

The InChIKey is ULHSARRCBGGTJA-ZRTITZCISA-N. The full InChI is InChI=1S/C33H46N5O8PS.C17H27NOS/c1-48(45,46)38-27(15-7-10-18-34)30(39)37-29(19-23-11-3-2-4-12-23)47(43,44)22-33(16-8-9-17-33)32(42)36-28(31(40)41)20-24-21-35-26-14-6-5-13-25(24)26;1-15(18-17(19)13-14-20)9-5-2-3-6-10-16-11-7-4-8-12-16/h2-6,11-14,21,27-29,35,38H,7-10,15-20,22,34H2,1H3,(H,36,42)(H,37,39)(H,40,41)(H,43,44);4,7-8,11-12,15,20H,2-3,5-6,9-10,13-14H2,1H3,(H,18,19)/t27-,28?,29+;15-/m01/s1.

What are the key properties of 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide?

2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide has a molecular weight of 997.27 g/mol, XLogP of 6.85, 28 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[[(1R)-1-[[(2S)-6-amino-2-(methanesulfonamido)hexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]cyclopentanecarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid;N-[(2R)-8-phenyloctan-2-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 91447890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).