(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

C27H28N6O4 — CID 68650377

IUPAC(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESNc1ncc(-c2cccc(C(=O)N[C@H]3CCc4ccccc43)c2)nc1C(=O)NC[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C27H28N6O4/c28-24-23(26(35)30-13-16-10-11-33(15-16)27(36)37)31-22(14-29-24)18-5-3-6-19(12-18)25(34)32-21-9-8-17-4-1-2-7-20(17)21/h1-7,12,14,16,21H,8-11,13,15H2,(H2,28,29)(H,30,35)(H,32,34)(H,36,37)/t16-,21-/m0/s1
InChIKeyIVBQRRPFHKOKCV-KKSFZXQISA-N
MW500.56 g/mol
LogP2.87
Rot. Bonds6

About (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 68650377) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID68650377
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESNc1ncc(-c2cccc(C(=O)N[C@H]3CCc4ccccc43)c2)nc1C(=O)NC[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C27H28N6O4/c28-24-23(26(35)30-13-16-10-11-33(15-16)27(36)37)31-22(14-29-24)18-5-3-6-19(12-18)25(34)32-21-9-8-17-4-1-2-7-20(17)21/h1-7,12,14,16,21H,8-11,13,15H2,(H2,28,29)(H,30,35)(H,32,34)(H,36,37)/t16-,21-/m0/s1
InChIKeyIVBQRRPFHKOKCV-KKSFZXQISA-N
XLogP2.87
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 68650377) is (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is Nc1ncc(-c2cccc(C(=O)N[C@H]3CCc4ccccc43)c2)nc1C(=O)NC[C@@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is IVBQRRPFHKOKCV-KKSFZXQISA-N. The full InChI is InChI=1S/C27H28N6O4/c28-24-23(26(35)30-13-16-10-11-33(15-16)27(36)37)31-22(14-29-24)18-5-3-6-19(12-18)25(34)32-21-9-8-17-4-1-2-7-20(17)21/h1-7,12,14,16,21H,8-11,13,15H2,(H2,28,29)(H,30,35)(H,32,34)(H,36,37)/t16-,21-/m0/s1.
What are the key properties of (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68650377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).