(2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid

C28H27N5O2 — CID 24894503

IUPAC(2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid
SMILESCCn1c2ccccc2c2cc(CNc3cnc(-c4ccc(C[C@H](N)C(=O)O)cc4)cn3)ccc21
InChIInChI=1S/C28H27N5O2/c1-2-33-25-6-4-3-5-21(25)22-13-19(9-12-26(22)33)15-31-27-17-30-24(16-32-27)20-10-7-18(8-11-20)14-23(29)28(34)35/h3-13,16-17,23H,2,14-15,29H2,1H3,(H,31,32)(H,34,35)/t23-/m0/s1
InChIKeyLEGHNPRYLKPGTM-QHCPKHFHSA-N
MW465.56 g/mol
LogP4.84
Rot. Bonds8

About (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid (PubChem CID 24894503) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid
PubChem CID24894503
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name(2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid
SMILESCCn1c2ccccc2c2cc(CNc3cnc(-c4ccc(C[C@H](N)C(=O)O)cc4)cn3)ccc21
InChIInChI=1S/C28H27N5O2/c1-2-33-25-6-4-3-5-21(25)22-13-19(9-12-26(22)33)15-31-27-17-30-24(16-32-27)20-10-7-18(8-11-20)14-23(29)28(34)35/h3-13,16-17,23H,2,14-15,29H2,1H3,(H,31,32)(H,34,35)/t23-/m0/s1
InChIKeyLEGHNPRYLKPGTM-QHCPKHFHSA-N
XLogP4.84
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid (CID 24894503) is (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid is CCn1c2ccccc2c2cc(CNc3cnc(-c4ccc(C[C@H](N)C(=O)O)cc4)cn3)ccc21.
What is the InChIKey of (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
The InChIKey is LEGHNPRYLKPGTM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-2-33-25-6-4-3-5-21(25)22-13-19(9-12-26(22)33)15-31-27-17-30-24(16-32-27)20-10-7-18(8-11-20)14-23(29)28(34)35/h3-13,16-17,23H,2,14-15,29H2,1H3,(H,31,32)(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid has a molecular weight of 465.56 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-[(9-ethylcarbazol-3-yl)methylamino]pyrazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).