(3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal

C33H52ClN5O4 — CID 172579462

IUPAC(3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal
SMILESCCCC[C@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)N1CC[C@H](C(C)C)C1C(=O)N[C@@H](C)C#N.CNCC[C@H](C)C=O
InChIInChI=1S/C27H39ClN4O3.C6H13NO/c1-7-8-9-22(31-26(35)27(5,6)19-10-12-20(28)13-11-19)25(34)32-15-14-21(17(2)3)23(32)24(33)30-18(4)16-29;1-6(5-8)3-4-7-2/h10-13,17-18,21-23H,7-9,14-15H2,1-6H3,(H,30,33)(H,31,35);5-7H,3-4H2,1-2H3/t18-,21+,22-,23?;6-/m00/s1
InChIKeyOBCNJVGDKXVPKX-GRGOCUPISA-N
MW618.26 g/mol
LogP4.62
Rot. Bonds14

About (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal

(3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal (PubChem CID 172579462) has the molecular formula C33H52ClN5O4 and a molecular weight of 618.26 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal.

Molecular Properties

Compound Name(3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal
PubChem CID172579462
Molecular FormulaC33H52ClN5O4
Molecular Weight618.26 g/mol
Exact Mass617.37
IUPAC Name(3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal
SMILESCCCC[C@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)N1CC[C@H](C(C)C)C1C(=O)N[C@@H](C)C#N.CNCC[C@H](C)C=O
InChIInChI=1S/C27H39ClN4O3.C6H13NO/c1-7-8-9-22(31-26(35)27(5,6)19-10-12-20(28)13-11-19)25(34)32-15-14-21(17(2)3)23(32)24(33)30-18(4)16-29;1-6(5-8)3-4-7-2/h10-13,17-18,21-23H,7-9,14-15H2,1-6H3,(H,30,33)(H,31,35);5-7H,3-4H2,1-2H3/t18-,21+,22-,23?;6-/m00/s1
InChIKeyOBCNJVGDKXVPKX-GRGOCUPISA-N
XLogP4.62
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.26
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal?
The IUPAC name of (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal (CID 172579462) is (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal.
What is the SMILES notation for (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal?
The canonical SMILES for (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal is CCCC[C@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)N1CC[C@H](C(C)C)C1C(=O)N[C@@H](C)C#N.CNCC[C@H](C)C=O.
What is the InChIKey of (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal?
The InChIKey is OBCNJVGDKXVPKX-GRGOCUPISA-N. The full InChI is InChI=1S/C27H39ClN4O3.C6H13NO/c1-7-8-9-22(31-26(35)27(5,6)19-10-12-20(28)13-11-19)25(34)32-15-14-21(17(2)3)23(32)24(33)30-18(4)16-29;1-6(5-8)3-4-7-2/h10-13,17-18,21-23H,7-9,14-15H2,1-6H3,(H,30,33)(H,31,35);5-7H,3-4H2,1-2H3/t18-,21+,22-,23?;6-/m00/s1.
What are the key properties of (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal?
(3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal has a molecular weight of 618.26 g/mol, XLogP of 4.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]hexanoyl]-N-[(1S)-1-cyanoethyl]-3-propan-2-ylpyrrolidine-2-carboxamide;(2S)-2-methyl-4-(methylamino)butanal is sourced from PubChem (CID 172579462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).