(2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C30H42N6O4S — CID 170244647

About (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170244647) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170244647
• Molecular Formula: C30H42N6O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.30
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CN2CCC(N=O)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C30H42N6O4S/c1-19(21-8-10-22(11-9-21)26-20(2)31-18-41-26)32-28(38)24-7-6-14-36(24)29(39)27(30(3,4)5)33-25(37)17-35-15-12-23(34-40)13-16-35/h8-11,18-19,23-24,27H,6-7,12-17H2,1-5H3,(H,32,38)(H,33,37)/t19-,24-,27+/m0/s1
• InChIKey: VZNJTBWZWQDOCR-KKCLFWLVSA-N
• XLogP: 4.05
• TPSA: 124.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170244647) is (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CN2CCC(N=O)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is VZNJTBWZWQDOCR-KKCLFWLVSA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-19(21-8-10-22(11-9-21)26-20(2)31-18-41-26)32-28(38)24-7-6-14-36(24)29(39)27(30(3,4)5)33-25(37)17-35-15-12-23(34-40)13-16-35/h8-11,18-19,23-24,27H,6-7,12-17H2,1-5H3,(H,32,38)(H,33,37)/t19-,24-,27+/m0/s1.

What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 582.77 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170244647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).