(2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid

C26H33N5O10 — CID 121241360

IUPAC(2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)c1nc(N(CCCO)CCCO)c(-c2ccc(C(=O)O)cc2)nc1N1CCOCC1)C(=O)O
InChIInChI=1S/C26H33N5O10/c32-11-1-7-30(8-2-12-33)22-20(16-3-5-17(6-4-16)25(37)38)28-23(31-9-13-41-14-10-31)21(29-22)24(36)27-18(26(39)40)15-19(34)35/h3-6,18,32-33H,1-2,7-15H2,(H,27,36)(H,34,35)(H,37,38)(H,39,40)/t18-/m1/s1
InChIKeyCPLMRZFAYVJPGG-GOSISDBHSA-N
MW575.58 g/mol
LogP-0.09
Rot. Bonds15

About (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid

(2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid (PubChem CID 121241360) has the molecular formula C26H33N5O10 and a molecular weight of 575.58 g/mol. Its IUPAC name is (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
PubChem CID121241360
Molecular FormulaC26H33N5O10
Molecular Weight575.58 g/mol
Exact Mass575.22
IUPAC Name(2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
SMILESO=C(O)C[C@@H](NC(=O)c1nc(N(CCCO)CCCO)c(-c2ccc(C(=O)O)cc2)nc1N1CCOCC1)C(=O)O
InChIInChI=1S/C26H33N5O10/c32-11-1-7-30(8-2-12-33)22-20(16-3-5-17(6-4-16)25(37)38)28-23(31-9-13-41-14-10-31)21(29-22)24(36)27-18(26(39)40)15-19(34)35/h3-6,18,32-33H,1-2,7-15H2,(H,27,36)(H,34,35)(H,37,38)(H,39,40)/t18-/m1/s1
InChIKeyCPLMRZFAYVJPGG-GOSISDBHSA-N
XLogP-0.09
TPSA222.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid (CID 121241360) is (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid is O=C(O)C[C@@H](NC(=O)c1nc(N(CCCO)CCCO)c(-c2ccc(C(=O)O)cc2)nc1N1CCOCC1)C(=O)O.
What is the InChIKey of (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
The InChIKey is CPLMRZFAYVJPGG-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33N5O10/c32-11-1-7-30(8-2-12-33)22-20(16-3-5-17(6-4-16)25(37)38)28-23(31-9-13-41-14-10-31)21(29-22)24(36)27-18(26(39)40)15-19(34)35/h3-6,18,32-33H,1-2,7-15H2,(H,27,36)(H,34,35)(H,37,38)(H,39,40)/t18-/m1/s1.
What are the key properties of (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid?
(2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid has a molecular weight of 575.58 g/mol, XLogP of -0.09, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[bis(3-hydroxypropyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 121241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).