N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide

C31H43BrN6O5S — CID 59412085

IUPACN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide
SMILESCC1=CN=C(C(=O)N[C@@H](Cc2ccccc2Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CN1
InChIInChI=1S/C31H43BrN6O5S/c1-21(2)19-38(44(42,43)26-13-11-24(33)12-14-26)25(20-39)9-6-7-15-34-30(40)28(16-23-8-4-5-10-27(23)32)37-31(41)29-18-35-22(3)17-36-29/h4-5,8,10-14,17,21,25,28,35,39H,6-7,9,15-16,18-20,33H2,1-3H3,(H,34,40)(H,37,41)/t25-,28-/m0/s1
InChIKeyXWICCBJOFWXASY-LSYYVWMOSA-N
MW691.69 g/mol
LogP2.96
Rot. Bonds16

About N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide (PubChem CID 59412085) has the molecular formula C31H43BrN6O5S and a molecular weight of 691.69 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide
PubChem CID59412085
Molecular FormulaC31H43BrN6O5S
Molecular Weight691.69 g/mol
Exact Mass690.22
IUPAC NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide
SMILESCC1=CN=C(C(=O)N[C@@H](Cc2ccccc2Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CN1
InChIInChI=1S/C31H43BrN6O5S/c1-21(2)19-38(44(42,43)26-13-11-24(33)12-14-26)25(20-39)9-6-7-15-34-30(40)28(16-23-8-4-5-10-27(23)32)37-31(41)29-18-35-22(3)17-36-29/h4-5,8,10-14,17,21,25,28,35,39H,6-7,9,15-16,18-20,33H2,1-3H3,(H,34,40)(H,37,41)/t25-,28-/m0/s1
InChIKeyXWICCBJOFWXASY-LSYYVWMOSA-N
XLogP2.96
TPSA166.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.69
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide (CID 59412085) is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide is CC1=CN=C(C(=O)N[C@@H](Cc2ccccc2Br)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CN1.
What is the InChIKey of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide?
The InChIKey is XWICCBJOFWXASY-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H43BrN6O5S/c1-21(2)19-38(44(42,43)26-13-11-24(33)12-14-26)25(20-39)9-6-7-15-34-30(40)28(16-23-8-4-5-10-27(23)32)37-31(41)29-18-35-22(3)17-36-29/h4-5,8,10-14,17,21,25,28,35,39H,6-7,9,15-16,18-20,33H2,1-3H3,(H,34,40)(H,37,41)/t25-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide?
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide has a molecular weight of 691.69 g/mol, XLogP of 2.96, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-bromophenyl)-1-oxopropan-2-yl]-6-methyl-1,2-dihydropyrazine-3-carboxamide is sourced from PubChem (CID 59412085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).