methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate

C46H60N6O9 — CID 90184449

About methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate

methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate (PubChem CID 90184449) has the molecular formula C46H60N6O9 and a molecular weight of 841.02 g/mol. Its IUPAC name is methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate
• PubChem CID: 90184449
• Molecular Formula: C46H60N6O9
• Molecular Weight: 841.02 g/mol
• Exact Mass: 840.44
• IUPAC Name: methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)N[C@H]3CCC(=O)NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](C)NC3=O)cc2)cc1
• InChI: InChI=1S/C46H60N6O9/c1-4-5-13-32-18-20-34(21-19-32)35-22-24-36(25-23-35)42(55)50-37(16-9-12-29-48-46(59)61-30-33-14-7-6-8-15-33)44(57)51-38-26-27-40(53)47-28-11-10-17-39(45(58)60-3)52-41(54)31(2)49-43(38)56/h6-8,14-15,18-25,31,37-39H,4-5,9-13,16-17,26-30H2,1-3H3,(H,47,53)(H,48,59)(H,49,56)(H,50,55)(H,51,57)(H,52,54)/t31-,37-,38-,39-/m0/s1
• InChIKey: LMSYNOJATAKNHZ-OOOUTOAGSA-N
• XLogP: 4.62
• TPSA: 210.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate?

The IUPAC name of methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate (CID 90184449) is methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate.

What is the SMILES notation for methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate?

The canonical SMILES for methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3)C(=O)N[C@H]3CCC(=O)NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](C)NC3=O)cc2)cc1.

What is the InChIKey of methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate?

The InChIKey is LMSYNOJATAKNHZ-OOOUTOAGSA-N. The full InChI is InChI=1S/C46H60N6O9/c1-4-5-13-32-18-20-34(21-19-32)35-22-24-36(25-23-35)42(55)50-37(16-9-12-29-48-46(59)61-30-33-14-7-6-8-15-33)44(57)51-38-26-27-40(53)47-28-11-10-17-39(45(58)60-3)52-41(54)31(2)49-43(38)56/h6-8,14-15,18-25,31,37-39H,4-5,9-13,16-17,26-30H2,1-3H3,(H,47,53)(H,48,59)(H,49,56)(H,50,55)(H,51,57)(H,52,54)/t31-,37-,38-,39-/m0/s1.

What are the key properties of methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate?

methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate has a molecular weight of 841.02 g/mol, XLogP of 4.62, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5S,14S)-14-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methyl-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate is sourced from PubChem (CID 90184449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).