N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide

C31H51N7O5 — CID 162126239

IUPACN-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCNc2cn[nH]c2)CC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C31H51N7O5/c1-5-24-30(43)37-25(16-21-10-7-6-8-11-21)29(42)33-15-13-31(4,38-27(40)20(2)3)26(39)17-22(28(41)36-24)12-9-14-32-23-18-34-35-19-23/h18-22,24-25,32H,5-17H2,1-4H3,(H,33,42)(H,34,35)(H,36,41)(H,37,43)(H,38,40)/t22-,24+,25-,31-/m1/s1
InChIKeyZIBIGXUBUFBQKU-UDTOEARNSA-N
MW601.79 g/mol
LogP2.58
Rot. Bonds10

About N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide

N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide (PubChem CID 162126239) has the molecular formula C31H51N7O5 and a molecular weight of 601.79 g/mol. Its IUPAC name is N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
PubChem CID162126239
Molecular FormulaC31H51N7O5
Molecular Weight601.79 g/mol
Exact Mass601.40
IUPAC NameN-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCNc2cn[nH]c2)CC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C31H51N7O5/c1-5-24-30(43)37-25(16-21-10-7-6-8-11-21)29(42)33-15-13-31(4,38-27(40)20(2)3)26(39)17-22(28(41)36-24)12-9-14-32-23-18-34-35-19-23/h18-22,24-25,32H,5-17H2,1-4H3,(H,33,42)(H,34,35)(H,36,41)(H,37,43)(H,38,40)/t22-,24+,25-,31-/m1/s1
InChIKeyZIBIGXUBUFBQKU-UDTOEARNSA-N
XLogP2.58
TPSA174.18 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide (CID 162126239) is N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCCNc2cn[nH]c2)CC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O.
What is the InChIKey of N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?
The InChIKey is ZIBIGXUBUFBQKU-UDTOEARNSA-N. The full InChI is InChI=1S/C31H51N7O5/c1-5-24-30(43)37-25(16-21-10-7-6-8-11-21)29(42)33-15-13-31(4,38-27(40)20(2)3)26(39)17-22(28(41)36-24)12-9-14-32-23-18-34-35-19-23/h18-22,24-25,32H,5-17H2,1-4H3,(H,33,42)(H,34,35)(H,36,41)(H,37,43)(H,38,40)/t22-,24+,25-,31-/m1/s1.
What are the key properties of N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?
N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide has a molecular weight of 601.79 g/mol, XLogP of 2.58, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R,10R,13R)-5-(cyclohexylmethyl)-2-ethyl-10-methyl-3,6,11,14-tetraoxo-13-[3-(1H-pyrazol-4-ylamino)propyl]-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide is sourced from PubChem (CID 162126239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).