[(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite

C42H62N5O10S- — CID 134557970

About [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite

[(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite (PubChem CID 134557970) has the molecular formula C42H62N5O10S- and a molecular weight of 829.05 g/mol. Its IUPAC name is [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite.

Molecular Properties

• Compound Name: [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite
• PubChem CID: 134557970
• Molecular Formula: C42H62N5O10S-
• Molecular Weight: 829.05 g/mol
• Exact Mass: 828.42
• IUPAC Name: [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@](C)(O)C(C)(C)OS(=O)[O-]
• InChI: InChI=1S/C42H63N5O10S/c1-28(2)24-33(37(49)42(7,53)41(5,6)57-58(54)55)44-40(52)35(26-31-16-12-9-13-17-31)46-39(51)34(25-29(3)4)45-38(50)32(19-18-30-14-10-8-11-15-30)43-36(48)27-47-20-22-56-23-21-47/h8-17,28-29,32-35,53H,18-27H2,1-7H3,(H,43,48)(H,44,52)(H,45,50)(H,46,51)(H,54,55)/p-1/t32-,33-,34-,35-,42-/m0/s1
• InChIKey: RLIMNMPCABNFFA-OJPUCJHGSA-M
• XLogP: 2.13
• TPSA: 215.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.05
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite?

The IUPAC name of [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite (CID 134557970) is [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite.

What is the SMILES notation for [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite?

The canonical SMILES for [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@](C)(O)C(C)(C)OS(=O)[O-].

What is the InChIKey of [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite?

The InChIKey is RLIMNMPCABNFFA-OJPUCJHGSA-M. The full InChI is InChI=1S/C42H63N5O10S/c1-28(2)24-33(37(49)42(7,53)41(5,6)57-58(54)55)44-40(52)35(26-31-16-12-9-13-17-31)46-39(51)34(25-29(3)4)45-38(50)32(19-18-30-14-10-8-11-15-30)43-36(48)27-47-20-22-56-23-21-47/h8-17,28-29,32-35,53H,18-27H2,1-7H3,(H,43,48)(H,44,52)(H,45,50)(H,46,51)(H,54,55)/p-1/t32-,33-,34-,35-,42-/m0/s1.

What are the key properties of [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite?

[(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite has a molecular weight of 829.05 g/mol, XLogP of 2.13, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-3-hydroxy-2,3,7-trimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-2-yl] sulfite is sourced from PubChem (CID 134557970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).