N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide

C31H47FN6O5 — CID 162140227

IUPACN-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide
SMILESC=C(N)NCCC[C@@H]1CC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccc(F)cc2)NC(=O)[C@H](CC)NC1=O
InChIInChI=1S/C31H47FN6O5/c1-6-24-29(42)37-26(21-11-13-23(32)14-12-21)30(43)35-16-8-7-15-31(5,38-27(40)19(2)3)25(39)18-22(28(41)36-24)10-9-17-34-20(4)33/h11-14,19,22,24,26,34H,4,6-10,15-18,33H2,1-3,5H3,(H,35,43)(H,36,41)(H,37,42)(H,38,40)/t22-,24+,26-,31-/m1/s1
InChIKeyZJVGFAMNXUOPKX-UQOXCYKNSA-N
MW602.75 g/mol
LogP2.08
Rot. Bonds9

About N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide

N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide (PubChem CID 162140227) has the molecular formula C31H47FN6O5 and a molecular weight of 602.75 g/mol. Its IUPAC name is N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide
PubChem CID162140227
Molecular FormulaC31H47FN6O5
Molecular Weight602.75 g/mol
Exact Mass602.36
IUPAC NameN-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide
SMILESC=C(N)NCCC[C@@H]1CC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccc(F)cc2)NC(=O)[C@H](CC)NC1=O
InChIInChI=1S/C31H47FN6O5/c1-6-24-29(42)37-26(21-11-13-23(32)14-12-21)30(43)35-16-8-7-15-31(5,38-27(40)19(2)3)25(39)18-22(28(41)36-24)10-9-17-34-20(4)33/h11-14,19,22,24,26,34H,4,6-10,15-18,33H2,1-3,5H3,(H,35,43)(H,36,41)(H,37,42)(H,38,40)/t22-,24+,26-,31-/m1/s1
InChIKeyZJVGFAMNXUOPKX-UQOXCYKNSA-N
XLogP2.08
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide?
The IUPAC name of N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide (CID 162140227) is N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide is C=C(N)NCCC[C@@H]1CC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccc(F)cc2)NC(=O)[C@H](CC)NC1=O.
What is the InChIKey of N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide?
The InChIKey is ZJVGFAMNXUOPKX-UQOXCYKNSA-N. The full InChI is InChI=1S/C31H47FN6O5/c1-6-24-29(42)37-26(21-11-13-23(32)14-12-21)30(43)35-16-8-7-15-31(5,38-27(40)19(2)3)25(39)18-22(28(41)36-24)10-9-17-34-20(4)33/h11-14,19,22,24,26,34H,4,6-10,15-18,33H2,1-3,5H3,(H,35,43)(H,36,41)(H,37,42)(H,38,40)/t22-,24+,26-,31-/m1/s1.
What are the key properties of N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide?
N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide has a molecular weight of 602.75 g/mol, XLogP of 2.08, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S,9R,12R)-9-[3-(1-aminoethenylamino)propyl]-6-ethyl-3-(4-fluorophenyl)-12-methyl-2,5,8,11-tetraoxo-1,4,7-triazacyclohexadec-12-yl]-2-methylpropanamide is sourced from PubChem (CID 162140227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).