N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide

C31H52F2N8O5 — CID 142475011

IUPACN-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCNC2=NCC(F)(F)CN2)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C31H52F2N8O5/c1-5-21-26(44)39-23(16-20-10-7-6-8-11-20)25(43)34-15-13-30(4,41-24(42)19(2)3)28(46)40-22(27(45)38-21)12-9-14-35-29-36-17-31(32,33)18-37-29/h19-23H,5-18H2,1-4H3,(H,34,43)(H,38,45)(H,39,44)(H,40,46)(H,41,42)(H2,35,36,37)/t21-,22-,23+,30+/m0/s1
InChIKeyHJQAMSZANNEKMR-CXDLDTBJSA-N
MW654.80 g/mol
LogP0.84
Rot. Bonds9

About N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide

N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide (PubChem CID 142475011) has the molecular formula C31H52F2N8O5 and a molecular weight of 654.80 g/mol. Its IUPAC name is N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
PubChem CID142475011
Molecular FormulaC31H52F2N8O5
Molecular Weight654.80 g/mol
Exact Mass654.40
IUPAC NameN-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCNC2=NCC(F)(F)CN2)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O
InChIInChI=1S/C31H52F2N8O5/c1-5-21-26(44)39-23(16-20-10-7-6-8-11-20)25(43)34-15-13-30(4,41-24(42)19(2)3)28(46)40-22(27(45)38-21)12-9-14-35-29-36-17-31(32,33)18-37-29/h19-23H,5-18H2,1-4H3,(H,34,43)(H,38,45)(H,39,44)(H,40,46)(H,41,42)(H2,35,36,37)/t21-,22-,23+,30+/m0/s1
InChIKeyHJQAMSZANNEKMR-CXDLDTBJSA-N
XLogP0.84
TPSA181.92 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 50.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
The IUPAC name of N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide (CID 142475011) is N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCCNC2=NCC(F)(F)CN2)NC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](CC2CCCCC2)NC1=O.
What is the InChIKey of N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
The InChIKey is HJQAMSZANNEKMR-CXDLDTBJSA-N. The full InChI is InChI=1S/C31H52F2N8O5/c1-5-21-26(44)39-23(16-20-10-7-6-8-11-20)25(43)34-15-13-30(4,41-24(42)19(2)3)28(46)40-22(27(45)38-21)12-9-14-35-29-36-17-31(32,33)18-37-29/h19-23H,5-18H2,1-4H3,(H,34,43)(H,38,45)(H,39,44)(H,40,46)(H,41,42)(H2,35,36,37)/t21-,22-,23+,30+/m0/s1.
What are the key properties of N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide?
N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide has a molecular weight of 654.80 g/mol, XLogP of 0.84, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S,9S,12R)-3-(cyclohexylmethyl)-9-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide is sourced from PubChem (CID 142475011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).