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

C36H33N5O4 — CID 46704419

IUPAC(2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
SMILESCc1nc2ccccc2c2ccc(C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccc4c(c3)c(C)nc3ccccc34)C(=O)O)cc12
InChIInChI=1S/C36H33N5O4/c1-20-28-15-22(11-13-24(28)26-7-3-5-9-31(26)39-20)17-30(37)35(43)38-19-34(42)41-33(36(44)45)18-23-12-14-25-27-8-4-6-10-32(27)40-21(2)29(25)16-23/h3-16,30,33H,17-19,37H2,1-2H3,(H,38,43)(H,41,42)(H,44,45)/t30-,33-/m0/s1
InChIKeyYVSPNCYMKQCPFX-DITALETJSA-N
MW599.69 g/mol
LogP4.50
Rot. Bonds9

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

(2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid (PubChem CID 46704419) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
PubChem CID46704419
Molecular FormulaC36H33N5O4
Molecular Weight599.69 g/mol
Exact Mass599.25
IUPAC Name(2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
SMILESCc1nc2ccccc2c2ccc(C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccc4c(c3)c(C)nc3ccccc34)C(=O)O)cc12
InChIInChI=1S/C36H33N5O4/c1-20-28-15-22(11-13-24(28)26-7-3-5-9-31(26)39-20)17-30(37)35(43)38-19-34(42)41-33(36(44)45)18-23-12-14-25-27-8-4-6-10-32(27)40-21(2)29(25)16-23/h3-16,30,33H,17-19,37H2,1-2H3,(H,38,43)(H,41,42)(H,44,45)/t30-,33-/m0/s1
InChIKeyYVSPNCYMKQCPFX-DITALETJSA-N
XLogP4.50
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid (CID 46704419) is (2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid is Cc1nc2ccccc2c2ccc(C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc3ccc4c(c3)c(C)nc3ccccc34)C(=O)O)cc12.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
The InChIKey is YVSPNCYMKQCPFX-DITALETJSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-20-28-15-22(11-13-24(28)26-7-3-5-9-31(26)39-20)17-30(37)35(43)38-19-34(42)41-33(36(44)45)18-23-12-14-25-27-8-4-6-10-32(27)40-21(2)29(25)16-23/h3-16,30,33H,17-19,37H2,1-2H3,(H,38,43)(H,41,42)(H,44,45)/t30-,33-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid?
(2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid has a molecular weight of 599.69 g/mol, XLogP of 4.50, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid is sourced from PubChem (CID 46704419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).