methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate

C51H70N6O9 — CID 144633268

IUPACmethyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN(CCCC)C(=O)OCc3ccccc3)C(=O)N[C@H]3CCCC(=O)NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](C)NC3=O)cc2)cc1
InChIInChI=1S/C51H70N6O9/c1-5-7-17-37-24-26-39(27-25-37)40-28-30-41(31-29-40)47(60)54-42(20-13-15-34-57(33-8-6-2)51(64)66-35-38-18-10-9-11-19-38)49(62)55-43-22-16-23-45(58)52-32-14-12-21-44(50(63)65-4)56-46(59)36(3)53-48(43)61/h9-11,18-19,24-31,36,42-44H,5-8,12-17,20-23,32-35H2,1-4H3,(H,52,58)(H,53,61)(H,54,60)(H,55,62)(H,56,59)/t36-,42-,43-,44-/m0/s1
InChIKeyPFMFORUGZDTNDK-DQRKATHTSA-N
MW911.15 g/mol
LogP6.52
Rot. Bonds19

About methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate

methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate (PubChem CID 144633268) has the molecular formula C51H70N6O9 and a molecular weight of 911.15 g/mol. Its IUPAC name is methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate
PubChem CID144633268
Molecular FormulaC51H70N6O9
Molecular Weight911.15 g/mol
Exact Mass910.52
IUPAC Namemethyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN(CCCC)C(=O)OCc3ccccc3)C(=O)N[C@H]3CCCC(=O)NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](C)NC3=O)cc2)cc1
InChIInChI=1S/C51H70N6O9/c1-5-7-17-37-24-26-39(27-25-37)40-28-30-41(31-29-40)47(60)54-42(20-13-15-34-57(33-8-6-2)51(64)66-35-38-18-10-9-11-19-38)49(62)55-43-22-16-23-45(58)52-32-14-12-21-44(50(63)65-4)56-46(59)36(3)53-48(43)61/h9-11,18-19,24-31,36,42-44H,5-8,12-17,20-23,32-35H2,1-4H3,(H,52,58)(H,53,61)(H,54,60)(H,55,62)(H,56,59)/t36-,42-,43-,44-/m0/s1
InChIKeyPFMFORUGZDTNDK-DQRKATHTSA-N
XLogP6.52
TPSA201.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.15
LogP ≤ 56.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate?
The IUPAC name of methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate (CID 144633268) is methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate.
What is the SMILES notation for methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate?
The canonical SMILES for methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN(CCCC)C(=O)OCc3ccccc3)C(=O)N[C@H]3CCCC(=O)NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](C)NC3=O)cc2)cc1.
What is the InChIKey of methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate?
The InChIKey is PFMFORUGZDTNDK-DQRKATHTSA-N. The full InChI is InChI=1S/C51H70N6O9/c1-5-7-17-37-24-26-39(27-25-37)40-28-30-41(31-29-40)47(60)54-42(20-13-15-34-57(33-8-6-2)51(64)66-35-38-18-10-9-11-19-38)49(62)55-43-22-16-23-45(58)52-32-14-12-21-44(50(63)65-4)56-46(59)36(3)53-48(43)61/h9-11,18-19,24-31,36,42-44H,5-8,12-17,20-23,32-35H2,1-4H3,(H,52,58)(H,53,61)(H,54,60)(H,55,62)(H,56,59)/t36-,42-,43-,44-/m0/s1.
What are the key properties of methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate?
methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate has a molecular weight of 911.15 g/mol, XLogP of 6.52, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S,15S)-15-[[(2S)-2-[[4-(4-butylphenyl)benzoyl]amino]-6-[butyl(phenylmethoxycarbonyl)amino]hexanoyl]amino]-2-methyl-3,11,16-trioxo-1,4,10-triazacyclohexadecane-5-carboxylate is sourced from PubChem (CID 144633268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).