2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide

C34H40N10O4 — CID 5388938

IUPAC2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@H](C)CC)c3)cnc(NC(C)C)c2=O)c(C(=O)Nc2ccncc2)c1
InChIInChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1
InChIKeyHLQIVSDFLBJBKY-HXUWFJFHSA-N
MW652.76 g/mol
LogP3.09
Rot. Bonds13

About 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide

2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide (PubChem CID 5388938) has the molecular formula C34H40N10O4 and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide
PubChem CID5388938
Molecular FormulaC34H40N10O4
Molecular Weight652.76 g/mol
Exact Mass652.32
IUPAC Name2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@H](C)CC)c3)cnc(NC(C)C)c2=O)c(C(=O)Nc2ccncc2)c1
InChIInChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1
InChIKeyHLQIVSDFLBJBKY-HXUWFJFHSA-N
XLogP3.09
TPSA223.00 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 53.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide?
The IUPAC name of 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide (CID 5388938) is 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide?
The canonical SMILES for 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)N[C@H](C)CC)c3)cnc(NC(C)C)c2=O)c(C(=O)Nc2ccncc2)c1.
What is the InChIKey of 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide?
The InChIKey is HLQIVSDFLBJBKY-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H40N10O4/c1-5-20(4)42-32(46)24-12-23(13-25(35)14-24)28-17-40-31(41-19(2)3)34(48)44(28)18-29(45)39-16-22-7-6-21(30(36)37)15-27(22)33(47)43-26-8-10-38-11-9-26/h6-15,17,19-20H,5,16,18,35H2,1-4H3,(H3,36,37)(H,39,45)(H,40,41)(H,42,46)(H,38,43,47)/t20-/m1/s1.
What are the key properties of 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide?
2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide has a molecular weight of 652.76 g/mol, XLogP of 3.09, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[6-[3-amino-5-[[(2R)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]-5-carbamimidoyl-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 5388938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).