(2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide

C24H32ClN5O3 — CID 167076982

IUPAC(2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C24H32ClN5O3/c1-24(2,3)12-19(23(33)28-16(13-26)10-15-7-5-9-27-21(15)31)30-22(32)18-11-14-6-4-8-17(25)20(14)29-18/h4,6,8,11,15-16,19,22,29-30,32H,5,7,9-10,12H2,1-3H3,(H,27,31)(H,28,33)/t15-,16-,19-,22?/m0/s1
InChIKeyYWPFQNMGISACNG-HUWQFNRMSA-N
MW474.01 g/mol
LogP3.13
Rot. Bonds8

About (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide

(2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide (PubChem CID 167076982) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide
PubChem CID167076982
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name(2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O
InChIInChI=1S/C24H32ClN5O3/c1-24(2,3)12-19(23(33)28-16(13-26)10-15-7-5-9-27-21(15)31)30-22(32)18-11-14-6-4-8-17(25)20(14)29-18/h4,6,8,11,15-16,19,22,29-30,32H,5,7,9-10,12H2,1-3H3,(H,27,31)(H,28,33)/t15-,16-,19-,22?/m0/s1
InChIKeyYWPFQNMGISACNG-HUWQFNRMSA-N
XLogP3.13
TPSA130.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide with MolForge

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Related Compounds

7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166611602
(2R)-2-[2-(7-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4,4-dimethylpentanamide
CID 167626525
N-[1-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-fluoro-1H-indole-2-carboxamide
CID 166840578
7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 166840690
4,6-dichloro-N-[1-[[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 175458220
6,7-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163627553
7-chloro-N-[2-[[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]amino]-2-oxoethyl]-1H-indole-2-carboxamide;methylcyclopropane
CID 167504271
2-[(7-chloro-1H-indol-2-yl)-hydroxymethyl]-N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 167077023
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-propan-2-yl-1H-indole-2-carboxamide
CID 163283403
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
CID 174217154
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
CID 164532035
7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide
CID 170026515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide (CID 167076982) is (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC(O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O.
What is the InChIKey of (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide?
The InChIKey is YWPFQNMGISACNG-HUWQFNRMSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-24(2,3)12-19(23(33)28-16(13-26)10-15-7-5-9-27-21(15)31)30-22(32)18-11-14-6-4-8-17(25)20(14)29-18/h4,6,8,11,15-16,19,22,29-30,32H,5,7,9-10,12H2,1-3H3,(H,27,31)(H,28,33)/t15-,16-,19-,22?/m0/s1.
What are the key properties of (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide?
(2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide has a molecular weight of 474.01 g/mol, XLogP of 3.13, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(7-chloro-1H-indol-2-yl)-hydroxymethyl]amino]-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 167076982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).