[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C29H35ClF2N6O5 — CID 163632241

IUPAC[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCCNC(=O)NCCCO)COC(=O)Nc1cc2cc(F)ccc2cn1
InChIInChI=1S/C29H35ClF2N6O5/c1-38(28(41)36-17-20-6-4-8-24(32)26(20)30)23(7-2-3-11-33-27(40)34-12-5-13-39)18-43-29(42)37-25-15-21-14-22(31)10-9-19(21)16-35-25/h4,6,8-10,14-16,23,39H,2-3,5,7,11-13,17-18H2,1H3,(H,36,41)(H2,33,34,40)(H,35,37,42)/t23-/m0/s1
InChIKeyHXDIKEBKOPOEMG-QHCPKHFHSA-N
MW621.09 g/mol
LogP4.78
Rot. Bonds14

About [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 163632241) has the molecular formula C29H35ClF2N6O5 and a molecular weight of 621.09 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
PubChem CID163632241
Molecular FormulaC29H35ClF2N6O5
Molecular Weight621.09 g/mol
Exact Mass620.23
IUPAC Name[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCCNC(=O)NCCCO)COC(=O)Nc1cc2cc(F)ccc2cn1
InChIInChI=1S/C29H35ClF2N6O5/c1-38(28(41)36-17-20-6-4-8-24(32)26(20)30)23(7-2-3-11-33-27(40)34-12-5-13-39)18-43-29(42)37-25-15-21-14-22(31)10-9-19(21)16-35-25/h4,6,8-10,14-16,23,39H,2-3,5,7,11-13,17-18H2,1H3,(H,36,41)(H2,33,34,40)(H,35,37,42)/t23-/m0/s1
InChIKeyHXDIKEBKOPOEMG-QHCPKHFHSA-N
XLogP4.78
TPSA144.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.09
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-hydroxy-5-phosphonooxypentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622443
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 140542279
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
[(2S)-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 159951468
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 163632241) is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate.
What is the SMILES notation for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The canonical SMILES for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCCNC(=O)NCCCO)COC(=O)Nc1cc2cc(F)ccc2cn1.
What is the InChIKey of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
The InChIKey is HXDIKEBKOPOEMG-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35ClF2N6O5/c1-38(28(41)36-17-20-6-4-8-24(32)26(20)30)23(7-2-3-11-33-27(40)34-12-5-13-39)18-43-29(42)37-25-15-21-14-22(31)10-9-19(21)16-35-25/h4,6,8-10,14-16,23,39H,2-3,5,7,11-13,17-18H2,1H3,(H,36,41)(H2,33,34,40)(H,35,37,42)/t23-/m0/s1.
What are the key properties of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate?
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 621.09 g/mol, XLogP of 4.78, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 163632241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).