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-carbamimidoylbenzamide

C29H37N9O4 — CID 11621154

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-carbamimidoylbenzamide
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(N)=O)c1
InChIInChI=1S/C29H37N9O4/c1-5-16(4)37-28(41)20-8-19(9-21(30)10-20)23-13-35-27(36-15(2)3)29(42)38(23)14-24(39)34-12-18-7-6-17(25(31)32)11-22(18)26(33)40/h6-11,13,15-16H,5,12,14,30H2,1-4H3,(H3,31,32)(H2,33,40)(H,34,39)(H,35,36)(H,37,41)/t16-/m1/s1
InChIKeyDLICFJVDLAKPLE-MRXNPFEDSA-N
MW575.67 g/mol
LogP1.54
Rot. Bonds12

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-carbamimidoylbenzamide

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-carbamimidoylbenzamide (PubChem CID 11621154) has the molecular formula C29H37N9O4 and a molecular weight of 575.67 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-carbamimidoylbenzamide.

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-carbamimidoylbenzamide
PubChem CID11621154
Molecular FormulaC29H37N9O4
Molecular Weight575.67 g/mol
Exact Mass575.30
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-carbamimidoylbenzamide
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(N)=O)c1
InChIInChI=1S/C29H37N9O4/c1-5-16(4)37-28(41)20-8-19(9-21(30)10-20)23-13-35-27(36-15(2)3)29(42)38(23)14-24(39)34-12-18-7-6-17(25(31)32)11-22(18)26(33)40/h6-11,13,15-16H,5,12,14,30H2,1-4H3,(H3,31,32)(H2,33,40)(H,34,39)(H,35,36)(H,37,41)/t16-/m1/s1
InChIKeyDLICFJVDLAKPLE-MRXNPFEDSA-N
XLogP1.54
TPSA224.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 51.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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-carbamimidoylbenzamide?
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-carbamimidoylbenzamide (CID 11621154) 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-carbamimidoylbenzamide.
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-carbamimidoylbenzamide?
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-carbamimidoylbenzamide 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(N)=O)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-carbamimidoylbenzamide?
The InChIKey is DLICFJVDLAKPLE-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H37N9O4/c1-5-16(4)37-28(41)20-8-19(9-21(30)10-20)23-13-35-27(36-15(2)3)29(42)38(23)14-24(39)34-12-18-7-6-17(25(31)32)11-22(18)26(33)40/h6-11,13,15-16H,5,12,14,30H2,1-4H3,(H3,31,32)(H2,33,40)(H,34,39)(H,35,36)(H,37,41)/t16-/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-carbamimidoylbenzamide?
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-carbamimidoylbenzamide has a molecular weight of 575.67 g/mol, XLogP of 1.54, 12 rotatable bonds, 7 hydrogen bond donors, and 9 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-carbamimidoylbenzamide is sourced from PubChem (CID 11621154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).