[(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate

C48H69N9O10 — CID 134212888

About [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate

[(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate (PubChem CID 134212888) has the molecular formula C48H69N9O10 and a molecular weight of 932.13 g/mol. Its IUPAC name is [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate.

Molecular Properties

• Compound Name: [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate
• PubChem CID: 134212888
• Molecular Formula: C48H69N9O10
• Molecular Weight: 932.13 g/mol
• Exact Mass: 931.52
• IUPAC Name: [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate
• SMILES: CCC(C)(OC(=O)CNC(=O)COCc1cn[nH]n1)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1
• InChI: InChI=1S/C48H69N9O10/c1-7-48(6,67-43(60)28-49-42(59)31-66-30-36-27-50-56-55-36)44(61)38(24-32(2)3)52-47(64)40(26-35-16-12-9-13-17-35)54-46(63)39(25-33(4)5)53-45(62)37(19-18-34-14-10-8-11-15-34)51-41(58)29-57-20-22-65-23-21-57/h8-17,27,32-33,37-40H,7,18-26,28-31H2,1-6H3,(H,49,59)(H,51,58)(H,52,64)(H,53,62)(H,54,63)(H,50,55,56)/t37-,38-,39-,40-,48?/m0/s1
• InChIKey: PSIBFPWUTUMUCM-FNXLFUGJSA-N
• XLogP: 1.96
• TPSA: 252.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.13
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate?

The IUPAC name of [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate (CID 134212888) is [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate.

What is the SMILES notation for [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate?

The canonical SMILES for [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate is CCC(C)(OC(=O)CNC(=O)COCc1cn[nH]n1)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1.

What is the InChIKey of [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate?

The InChIKey is PSIBFPWUTUMUCM-FNXLFUGJSA-N. The full InChI is InChI=1S/C48H69N9O10/c1-7-48(6,67-43(60)28-49-42(59)31-66-30-36-27-50-56-55-36)44(61)38(24-32(2)3)52-47(64)40(26-35-16-12-9-13-17-35)54-46(63)39(25-33(4)5)53-45(62)37(19-18-34-14-10-8-11-15-34)51-41(58)29-57-20-22-65-23-21-57/h8-17,27,32-33,37-40H,7,18-26,28-31H2,1-6H3,(H,49,59)(H,51,58)(H,52,64)(H,53,62)(H,54,63)(H,50,55,56)/t37-,38-,39-,40-,48?/m0/s1.

What are the key properties of [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate?

[(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate has a molecular weight of 932.13 g/mol, XLogP of 1.96, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 2-[[2-(2H-triazol-4-ylmethoxy)acetyl]amino]acetate is sourced from PubChem (CID 134212888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).