N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C30H32FN3O6S — CID 90061661

IUPACN-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C30H32FN3O6S/c1-38-25-12-10-23(33-27(25)20-17-41-29-19(20)6-5-7-21(29)31)28(36)22(8-3-4-13-32)34-30(37)18-9-11-24(40-15-14-35)26(16-18)39-2/h5-7,9-12,16-17,22,35H,3-4,8,13-15,32H2,1-2H3,(H,34,37)/t22-/m1/s1
InChIKeyRZTWRTDZBDPOEP-JOCHJYFZSA-N
MW581.67 g/mol
LogP4.60
Rot. Bonds14

About N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061661) has the molecular formula C30H32FN3O6S and a molecular weight of 581.67 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90061661
Molecular FormulaC30H32FN3O6S
Molecular Weight581.67 g/mol
Exact Mass581.20
IUPAC NameN-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO
InChIInChI=1S/C30H32FN3O6S/c1-38-25-12-10-23(33-27(25)20-17-41-29-19(20)6-5-7-21(29)31)28(36)22(8-3-4-13-32)34-30(37)18-9-11-24(40-15-14-35)26(16-18)39-2/h5-7,9-12,16-17,22,35H,3-4,8,13-15,32H2,1-2H3,(H,34,37)/t22-/m1/s1
InChIKeyRZTWRTDZBDPOEP-JOCHJYFZSA-N
XLogP4.60
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061661) is N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)N[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3csc4c(F)cccc34)n2)ccc1OCCO.
What is the InChIKey of N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is RZTWRTDZBDPOEP-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32FN3O6S/c1-38-25-12-10-23(33-27(25)20-17-41-29-19(20)6-5-7-21(29)31)28(36)22(8-3-4-13-32)34-30(37)18-9-11-24(40-15-14-35)26(16-18)39-2/h5-7,9-12,16-17,22,35H,3-4,8,13-15,32H2,1-2H3,(H,34,37)/t22-/m1/s1.
What are the key properties of N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 581.67 g/mol, XLogP of 4.60, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-amino-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).