[(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate

C51H67N5O9 — CID 134212931

About [(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate

[(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate (PubChem CID 134212931) has the molecular formula C51H67N5O9 and a molecular weight of 894.12 g/mol. Its IUPAC name is [(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate.

Molecular Properties

• Compound Name: [(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate
• PubChem CID: 134212931
• Molecular Formula: C51H67N5O9
• Molecular Weight: 894.12 g/mol
• Exact Mass: 893.49
• IUPAC Name: [(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate
• SMILES: C#Cc1ccc(COC(=O)O[C@](C)(CC)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN2CCOCC2)cc1
• InChI: InChI=1S/C51H67N5O9/c1-8-37-20-22-40(23-21-37)34-64-50(62)65-51(7,9-2)46(58)42(30-35(3)4)53-49(61)44(32-39-18-14-11-15-19-39)55-48(60)43(31-36(5)6)54-47(59)41(25-24-38-16-12-10-13-17-38)52-45(57)33-56-26-28-63-29-27-56/h1,10-23,35-36,41-44H,9,24-34H2,2-7H3,(H,52,57)(H,53,61)(H,54,59)(H,55,60)/t41-,42-,43-,44-,51+/m0/s1
• InChIKey: HMJJPJFPENZXPY-QYQQLSCHSA-N
• XLogP: 5.30
• TPSA: 181.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.12
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate (CID 134212931) is [(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate.

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

The canonical SMILES for [(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate is C#Cc1ccc(COC(=O)O[C@](C)(CC)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN2CCOCC2)cc1.

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

The InChIKey is HMJJPJFPENZXPY-QYQQLSCHSA-N. The full InChI is InChI=1S/C51H67N5O9/c1-8-37-20-22-40(23-21-37)34-64-50(62)65-51(7,9-2)46(58)42(30-35(3)4)53-49(61)44(32-39-18-14-11-15-19-39)55-48(60)43(31-36(5)6)54-47(59)41(25-24-38-16-12-10-13-17-38)52-45(57)33-56-26-28-63-29-27-56/h1,10-23,35-36,41-44H,9,24-34H2,2-7H3,(H,52,57)(H,53,61)(H,54,59)(H,55,60)/t41-,42-,43-,44-,51+/m0/s1.

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

[(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate has a molecular weight of 894.12 g/mol, XLogP of 5.30, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-3,7-dimethyl-5-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxooctan-3-yl] (4-ethynylphenyl)methyl carbonate is sourced from PubChem (CID 134212931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).