(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C28H36N4O4 — CID 161140832

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC[C@H](CCCO)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1C(=O)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H36N4O4/c1-19(10-9-17-33)26(34)31-24(20-11-4-2-5-12-20)28(36)32-23(18-21-13-8-16-29-25(21)32)27(35)30-22-14-6-3-7-15-22/h3,6-8,13-16,19-20,23-24,33H,2,4-5,9-12,17-18H2,1H3,(H,30,35)(H,31,34)/t19-,23+,24+/m1/s1
InChIKeyUNKOOLTUSDBPBO-YGOYIFOWSA-N
MW492.62 g/mol
LogP3.45
Rot. Bonds9

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 161140832) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID161140832
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC[C@H](CCCO)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1C(=O)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H36N4O4/c1-19(10-9-17-33)26(34)31-24(20-11-4-2-5-12-20)28(36)32-23(18-21-13-8-16-29-25(21)32)27(35)30-22-14-6-3-7-15-22/h3,6-8,13-16,19-20,23-24,33H,2,4-5,9-12,17-18H2,1H3,(H,30,35)(H,31,34)/t19-,23+,24+/m1/s1
InChIKeyUNKOOLTUSDBPBO-YGOYIFOWSA-N
XLogP3.45
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 161140832) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is C[C@H](CCCO)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1C(=O)Nc1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is UNKOOLTUSDBPBO-YGOYIFOWSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-19(10-9-17-33)26(34)31-24(20-11-4-2-5-12-20)28(36)32-23(18-21-13-8-16-29-25(21)32)27(35)30-22-14-6-3-7-15-22/h3,6-8,13-16,19-20,23-24,33H,2,4-5,9-12,17-18H2,1H3,(H,30,35)(H,31,34)/t19-,23+,24+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-5-hydroxy-2-methylpentanoyl]amino]acetyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 161140832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).