4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid

C29H31F3N6O6 — CID 69010006

IUPAC4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](CCC(=O)N1CCN(C(=O)O)CC1)COC(=O)Nc1cc2cc(F)ccc2cn1
InChIInChI=1S/C29H31F3N6O6/c1-36(27(40)34-16-19-3-2-4-23(31)26(19)32)22(7-8-25(39)37-9-11-38(12-10-37)29(42)43)17-44-28(41)35-24-14-20-13-21(30)6-5-18(20)15-33-24/h2-6,13-15,22H,7-12,16-17H2,1H3,(H,34,40)(H,42,43)(H,33,35,41)/t22-/m0/s1
InChIKeyIQNSLHAYWYDHHY-QFIPXVFZSA-N
MW616.60 g/mol
LogP4.01
Rot. Bonds9

About 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid

4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid (PubChem CID 69010006) has the molecular formula C29H31F3N6O6 and a molecular weight of 616.60 g/mol. Its IUPAC name is 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid
PubChem CID69010006
Molecular FormulaC29H31F3N6O6
Molecular Weight616.60 g/mol
Exact Mass616.23
IUPAC Name4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid
SMILESCN(C(=O)NCc1cccc(F)c1F)[C@@H](CCC(=O)N1CCN(C(=O)O)CC1)COC(=O)Nc1cc2cc(F)ccc2cn1
InChIInChI=1S/C29H31F3N6O6/c1-36(27(40)34-16-19-3-2-4-23(31)26(19)32)22(7-8-25(39)37-9-11-38(12-10-37)29(42)43)17-44-28(41)35-24-14-20-13-21(30)6-5-18(20)15-33-24/h2-6,13-15,22H,7-12,16-17H2,1H3,(H,34,40)(H,42,43)(H,33,35,41)/t22-/m0/s1
InChIKeyIQNSLHAYWYDHHY-QFIPXVFZSA-N
XLogP4.01
TPSA144.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid (CID 69010006) is 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid is CN(C(=O)NCc1cccc(F)c1F)[C@@H](CCC(=O)N1CCN(C(=O)O)CC1)COC(=O)Nc1cc2cc(F)ccc2cn1.
What is the InChIKey of 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid?
The InChIKey is IQNSLHAYWYDHHY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31F3N6O6/c1-36(27(40)34-16-19-3-2-4-23(31)26(19)32)22(7-8-25(39)37-9-11-38(12-10-37)29(42)43)17-44-28(41)35-24-14-20-13-21(30)6-5-18(20)15-33-24/h2-6,13-15,22H,7-12,16-17H2,1H3,(H,34,40)(H,42,43)(H,33,35,41)/t22-/m0/s1.
What are the key properties of 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid?
4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid has a molecular weight of 616.60 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69010006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).