(2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid

C34H30N4O3 — CID 46704418

IUPAC(2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
SMILESCc1nc2ccccc2c2ccc(C[C@H](NC(=O)[C@@H](N)Cc3ccc4c(c3)c(C)nc3ccccc34)C(=O)O)cc12
InChIInChI=1S/C34H30N4O3/c1-19-27-15-21(11-13-23(27)25-7-3-5-9-30(25)36-19)17-29(35)33(39)38-32(34(40)41)18-22-12-14-24-26-8-4-6-10-31(26)37-20(2)28(24)16-22/h3-16,29,32H,17-18,35H2,1-2H3,(H,38,39)(H,40,41)/t29-,32-/m0/s1
InChIKeyAAKYISGKUZXXHQ-NYDCQLBNSA-N
MW542.64 g/mol
LogP5.39
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid

(2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid (PubChem CID 46704418) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
PubChem CID46704418
Molecular FormulaC34H30N4O3
Molecular Weight542.64 g/mol
Exact Mass542.23
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
SMILESCc1nc2ccccc2c2ccc(C[C@H](NC(=O)[C@@H](N)Cc3ccc4c(c3)c(C)nc3ccccc34)C(=O)O)cc12
InChIInChI=1S/C34H30N4O3/c1-19-27-15-21(11-13-23(27)25-7-3-5-9-30(25)36-19)17-29(35)33(39)38-32(34(40)41)18-22-12-14-24-26-8-4-6-10-31(26)37-20(2)28(24)16-22/h3-16,29,32H,17-18,35H2,1-2H3,(H,38,39)(H,40,41)/t29-,32-/m0/s1
InChIKeyAAKYISGKUZXXHQ-NYDCQLBNSA-N
XLogP5.39
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid (CID 46704418) is (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid is Cc1nc2ccccc2c2ccc(C[C@H](NC(=O)[C@@H](N)Cc3ccc4c(c3)c(C)nc3ccccc34)C(=O)O)cc12.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
The InChIKey is AAKYISGKUZXXHQ-NYDCQLBNSA-N. The full InChI is InChI=1S/C34H30N4O3/c1-19-27-15-21(11-13-23(27)25-7-3-5-9-30(25)36-19)17-29(35)33(39)38-32(34(40)41)18-22-12-14-24-26-8-4-6-10-31(26)37-20(2)28(24)16-22/h3-16,29,32H,17-18,35H2,1-2H3,(H,38,39)(H,40,41)/t29-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
(2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid has a molecular weight of 542.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid is sourced from PubChem (CID 46704418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).