N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C29H34F2N8O4 — CID 175841221

IUPACN-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H](O)CNC(=O)[C@H](N)CCN
InChIInChI=1S/C29H34F2N8O4/c1-3-16-12-17(4-5-19(16)28(41)36-13-18(40)14-37-29(42)21(33)8-9-32)38-26-27-35-15-22(39(27)11-10-34-26)20-6-7-23(43-2)25(31)24(20)30/h4-7,10-12,15,18,21,40H,3,8-9,13-14,32-33H2,1-2H3,(H,34,38)(H,36,41)(H,37,42)/t18-,21-/m1/s1
InChIKeyPRVGWAMLAAQNLJ-WIYYLYMNSA-N
MW596.64 g/mol
LogP1.87
Rot. Bonds13

About N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 175841221) has the molecular formula C29H34F2N8O4 and a molecular weight of 596.64 g/mol. Its IUPAC name is N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
PubChem CID175841221
Molecular FormulaC29H34F2N8O4
Molecular Weight596.64 g/mol
Exact Mass596.27
IUPAC NameN-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H](O)CNC(=O)[C@H](N)CCN
InChIInChI=1S/C29H34F2N8O4/c1-3-16-12-17(4-5-19(16)28(41)36-13-18(40)14-37-29(42)21(33)8-9-32)38-26-27-35-15-22(39(27)11-10-34-26)20-6-7-23(43-2)25(31)24(20)30/h4-7,10-12,15,18,21,40H,3,8-9,13-14,32-33H2,1-2H3,(H,34,38)(H,36,41)(H,37,42)/t18-,21-/m1/s1
InChIKeyPRVGWAMLAAQNLJ-WIYYLYMNSA-N
XLogP1.87
TPSA181.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The IUPAC name of N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 175841221) is N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.
What is the SMILES notation for N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The canonical SMILES for N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H](O)CNC(=O)[C@H](N)CCN.
What is the InChIKey of N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The InChIKey is PRVGWAMLAAQNLJ-WIYYLYMNSA-N. The full InChI is InChI=1S/C29H34F2N8O4/c1-3-16-12-17(4-5-19(16)28(41)36-13-18(40)14-37-29(42)21(33)8-9-32)38-26-27-35-15-22(39(27)11-10-34-26)20-6-7-23(43-2)25(31)24(20)30/h4-7,10-12,15,18,21,40H,3,8-9,13-14,32-33H2,1-2H3,(H,34,38)(H,36,41)(H,37,42)/t18-,21-/m1/s1.
What are the key properties of N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 596.64 g/mol, XLogP of 1.87, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[[(2R)-2,4-diaminobutanoyl]amino]-2-hydroxypropyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 175841221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).