4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid

C27H35N5O9 — CID 118591971

IUPAC4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
SMILESCC(=O)[C@@H](CC(=O)O)NC(=O)c1nc(N(CCCO)CCCO)c(-c2ccc(C(=O)O)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H35N5O9/c1-17(35)20(16-21(36)37)28-26(38)23-25(32-10-14-41-15-11-32)29-22(18-4-6-19(7-5-18)27(39)40)24(30-23)31(8-2-12-33)9-3-13-34/h4-7,20,33-34H,2-3,8-16H2,1H3,(H,28,38)(H,36,37)(H,39,40)/t20-/m1/s1
InChIKeyCLLSACSVALFTEA-HXUWFJFHSA-N
MW573.60 g/mol
LogP0.41
Rot. Bonds15

About 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid

4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid (PubChem CID 118591971) has the molecular formula C27H35N5O9 and a molecular weight of 573.60 g/mol. Its IUPAC name is 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
PubChem CID118591971
Molecular FormulaC27H35N5O9
Molecular Weight573.60 g/mol
Exact Mass573.24
IUPAC Name4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
SMILESCC(=O)[C@@H](CC(=O)O)NC(=O)c1nc(N(CCCO)CCCO)c(-c2ccc(C(=O)O)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H35N5O9/c1-17(35)20(16-21(36)37)28-26(38)23-25(32-10-14-41-15-11-32)29-22(18-4-6-19(7-5-18)27(39)40)24(30-23)31(8-2-12-33)9-3-13-34/h4-7,20,33-34H,2-3,8-16H2,1H3,(H,28,38)(H,36,37)(H,39,40)/t20-/m1/s1
InChIKeyCLLSACSVALFTEA-HXUWFJFHSA-N
XLogP0.41
TPSA202.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.60
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid (CID 118591971) is 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid is CC(=O)[C@@H](CC(=O)O)NC(=O)c1nc(N(CCCO)CCCO)c(-c2ccc(C(=O)O)cc2)nc1N1CCOCC1.
What is the InChIKey of 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid?
The InChIKey is CLLSACSVALFTEA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N5O9/c1-17(35)20(16-21(36)37)28-26(38)23-25(32-10-14-41-15-11-32)29-22(18-4-6-19(7-5-18)27(39)40)24(30-23)31(8-2-12-33)9-3-13-34/h4-7,20,33-34H,2-3,8-16H2,1H3,(H,28,38)(H,36,37)(H,39,40)/t20-/m1/s1.
What are the key properties of 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid?
4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid has a molecular weight of 573.60 g/mol, XLogP of 0.41, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis(3-hydroxypropyl)amino]-5-[[(2R)-1-carboxy-3-oxobutan-2-yl]carbamoyl]-6-morpholin-4-ylpyrazin-2-yl]benzoic acid is sourced from PubChem (CID 118591971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).