N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide

C26H32N4O3 — CID 10049340

IUPACN-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C26H32N4O3/c1-17(2)12-13-19(25(27)32)15-24(31)22(14-18-8-4-3-5-9-18)30-26(33)23-16-28-20-10-6-7-11-21(20)29-23/h3-11,16-17,19,22,24,31H,12-15H2,1-2H3,(H2,27,32)(H,30,33)/t19-,22+,24+/m1/s1
InChIKeyMHPNHTUJHCAAHH-UCFCWBNQSA-N
MW448.57 g/mol
LogP3.26
Rot. Bonds11

About N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide

N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide (PubChem CID 10049340) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
PubChem CID10049340
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C26H32N4O3/c1-17(2)12-13-19(25(27)32)15-24(31)22(14-18-8-4-3-5-9-18)30-26(33)23-16-28-20-10-6-7-11-21(20)29-23/h3-11,16-17,19,22,24,31H,12-15H2,1-2H3,(H2,27,32)(H,30,33)/t19-,22+,24+/m1/s1
InChIKeyMHPNHTUJHCAAHH-UCFCWBNQSA-N
XLogP3.26
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide (CID 10049340) is N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide is CC(C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2n1)C(N)=O.
What is the InChIKey of N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is MHPNHTUJHCAAHH-UCFCWBNQSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17(2)12-13-19(25(27)32)15-24(31)22(14-18-8-4-3-5-9-18)30-26(33)23-16-28-20-10-6-7-11-21(20)29-23/h3-11,16-17,19,22,24,31H,12-15H2,1-2H3,(H2,27,32)(H,30,33)/t19-,22+,24+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide?
N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 10049340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).