(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid

C29H23Cl2N7O7 — CID 68823731

IUPAC(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2nccnc2C(=O)Nc2ccc(Cl)cn2)C(=O)O)c(Cl)c1
InChIInChI=1S/C29H23Cl2N7O7/c30-17-5-7-22(34-13-17)38-28(43)24-23(32-8-9-33-24)27(42)36-14-21(29(44)45)37-26(41)19-6-4-16(11-20(19)31)25(40)35-12-15-2-1-3-18(39)10-15/h1-11,13,21,39H,12,14H2,(H,35,40)(H,36,42)(H,37,41)(H,44,45)(H,34,38,43)/t21-/m0/s1
InChIKeyJGDLGHBQMRYWRK-NRFANRHFSA-N
MW652.45 g/mol
LogP2.68
Rot. Bonds11

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid (PubChem CID 68823731) has the molecular formula C29H23Cl2N7O7 and a molecular weight of 652.45 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid
PubChem CID68823731
Molecular FormulaC29H23Cl2N7O7
Molecular Weight652.45 g/mol
Exact Mass651.10
IUPAC Name(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2nccnc2C(=O)Nc2ccc(Cl)cn2)C(=O)O)c(Cl)c1
InChIInChI=1S/C29H23Cl2N7O7/c30-17-5-7-22(34-13-17)38-28(43)24-23(32-8-9-33-24)27(42)36-14-21(29(44)45)37-26(41)19-6-4-16(11-20(19)31)25(40)35-12-15-2-1-3-18(39)10-15/h1-11,13,21,39H,12,14H2,(H,35,40)(H,36,42)(H,37,41)(H,44,45)(H,34,38,43)/t21-/m0/s1
InChIKeyJGDLGHBQMRYWRK-NRFANRHFSA-N
XLogP2.68
TPSA212.60 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.45
LogP ≤ 52.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid (CID 68823731) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid is O=C(NCc1cccc(O)c1)c1ccc(C(=O)N[C@@H](CNC(=O)c2nccnc2C(=O)Nc2ccc(Cl)cn2)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid?
The InChIKey is JGDLGHBQMRYWRK-NRFANRHFSA-N. The full InChI is InChI=1S/C29H23Cl2N7O7/c30-17-5-7-22(34-13-17)38-28(43)24-23(32-8-9-33-24)27(42)36-14-21(29(44)45)37-26(41)19-6-4-16(11-20(19)31)25(40)35-12-15-2-1-3-18(39)10-15/h1-11,13,21,39H,12,14H2,(H,35,40)(H,36,42)(H,37,41)(H,44,45)(H,34,38,43)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid?
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid has a molecular weight of 652.45 g/mol, XLogP of 2.68, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[3-[(5-chloro-2-pyridinyl)carbamoyl]pyrazine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68823731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).