3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide

C28H33F3N8O4 — CID 135528541

IUPAC3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide
SMILES[H]/N=C(\N)c1c(O)c(F)c(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@H](C)CC)c3)cnc(NC(C)C)c2=O)c(F)c1F
InChIInChI=1S/C28H33F3N8O4/c1-5-13(4)38-27(42)15-6-14(7-16(32)8-15)18-10-36-26(37-12(2)3)28(43)39(18)11-19(40)35-9-17-21(29)23(31)20(25(33)34)24(41)22(17)30/h6-8,10,12-13,41H,5,9,11,32H2,1-4H3,(H3,33,34)(H,35,40)(H,36,37)(H,38,42)/t13-/m1/s1
InChIKeyVRDFUSKFRMWIRI-CYBMUJFWSA-N
MW602.62 g/mol
LogP2.56
Rot. Bonds11

About 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide

3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide (PubChem CID 135528541) has the molecular formula C28H33F3N8O4 and a molecular weight of 602.62 g/mol. Its IUPAC name is 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide
PubChem CID135528541
Molecular FormulaC28H33F3N8O4
Molecular Weight602.62 g/mol
Exact Mass602.26
IUPAC Name3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide
SMILES[H]/N=C(\N)c1c(O)c(F)c(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@H](C)CC)c3)cnc(NC(C)C)c2=O)c(F)c1F
InChIInChI=1S/C28H33F3N8O4/c1-5-13(4)38-27(42)15-6-14(7-16(32)8-15)18-10-36-26(37-12(2)3)28(43)39(18)11-19(40)35-9-17-21(29)23(31)20(25(33)34)24(41)22(17)30/h6-8,10,12-13,41H,5,9,11,32H2,1-4H3,(H3,33,34)(H,35,40)(H,36,37)(H,38,42)/t13-/m1/s1
InChIKeyVRDFUSKFRMWIRI-CYBMUJFWSA-N
XLogP2.56
TPSA201.24 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 52.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide?
The IUPAC name of 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide (CID 135528541) is 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide.
What is the SMILES notation for 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide?
The canonical SMILES for 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide is [H]/N=C(\N)c1c(O)c(F)c(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@H](C)CC)c3)cnc(NC(C)C)c2=O)c(F)c1F.
What is the InChIKey of 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide?
The InChIKey is VRDFUSKFRMWIRI-CYBMUJFWSA-N. The full InChI is InChI=1S/C28H33F3N8O4/c1-5-13(4)38-27(42)15-6-14(7-16(32)8-15)18-10-36-26(37-12(2)3)28(43)39(18)11-19(40)35-9-17-21(29)23(31)20(25(33)34)24(41)22(17)30/h6-8,10,12-13,41H,5,9,11,32H2,1-4H3,(H3,33,34)(H,35,40)(H,36,37)(H,38,42)/t13-/m1/s1.
What are the key properties of 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide?
3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide has a molecular weight of 602.62 g/mol, XLogP of 2.56, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,3,6-trifluoro-5-hydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide is sourced from PubChem (CID 135528541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).