(2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C26H34ClN5O2 — CID 162488416

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1cc(C#N)c2cc(Cl)ccc21)C1CCCCC1
InChIInChI=1S/C26H34ClN5O2/c1-17(29-2)25(33)30-24(18-7-4-3-5-8-18)26(34)32-12-6-9-21(32)16-31-15-19(14-28)22-13-20(27)10-11-23(22)31/h10-11,13,15,17-18,21,24,29H,3-9,12,16H2,1-2H3,(H,30,33)/t17-,21-,24-/m0/s1
InChIKeyNRMSZGIPSUUZKF-JBUDQFAYSA-N
MW484.04 g/mol
LogP3.83
Rot. Bonds7

About (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 162488416) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID162488416
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1cc(C#N)c2cc(Cl)ccc21)C1CCCCC1
InChIInChI=1S/C26H34ClN5O2/c1-17(29-2)25(33)30-24(18-7-4-3-5-8-18)26(34)32-12-6-9-21(32)16-31-15-19(14-28)22-13-20(27)10-11-23(22)31/h10-11,13,15,17-18,21,24,29H,3-9,12,16H2,1-2H3,(H,30,33)/t17-,21-,24-/m0/s1
InChIKeyNRMSZGIPSUUZKF-JBUDQFAYSA-N
XLogP3.83
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 162488416) is (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1cc(C#N)c2cc(Cl)ccc21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is NRMSZGIPSUUZKF-JBUDQFAYSA-N. The full InChI is InChI=1S/C26H34ClN5O2/c1-17(29-2)25(33)30-24(18-7-4-3-5-8-18)26(34)32-12-6-9-21(32)16-31-15-19(14-28)22-13-20(27)10-11-23(22)31/h10-11,13,15,17-18,21,24,29H,3-9,12,16H2,1-2H3,(H,30,33)/t17-,21-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 484.04 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[(5-chloro-3-cyanoindol-1-yl)methyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 162488416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).