N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

C34H52N6O6 — CID 70333136

About N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 70333136) has the molecular formula C34H52N6O6 and a molecular weight of 640.83 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• PubChem CID: 70333136
• Molecular Formula: C34H52N6O6
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.39
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• SMILES: C=CCNC(=O)C(O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccn1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C34H52N6O6/c1-6-14-23(27(41)32(45)36-19-7-2)37-30(43)25-18-13-21-40(25)33(46)28(34(3,4)5)39-31(44)26(22-15-9-8-10-16-22)38-29(42)24-17-11-12-20-35-24/h7,11-12,17,20,22-23,25-28,41H,2,6,8-10,13-16,18-19,21H2,1,3-5H3,(H,36,45)(H,37,43)(H,38,42)(H,39,44)/t23?,25-,26-,27?,28+/m0/s1
• InChIKey: NSQRDVUFTHEOQT-UEFHLNOZSA-N
• XLogP: 2.23
• TPSA: 169.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (CID 70333136) is N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide is C=CCNC(=O)C(O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccn1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The InChIKey is NSQRDVUFTHEOQT-UEFHLNOZSA-N. The full InChI is InChI=1S/C34H52N6O6/c1-6-14-23(27(41)32(45)36-19-7-2)37-30(43)25-18-13-21-40(25)33(46)28(34(3,4)5)39-31(44)26(22-15-9-8-10-16-22)38-29(42)24-17-11-12-20-35-24/h7,11-12,17,20,22-23,25-28,41H,2,6,8-10,13-16,18-19,21H2,1,3-5H3,(H,36,45)(H,37,43)(H,38,42)(H,39,44)/t23?,25-,26-,27?,28+/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 640.83 g/mol, XLogP of 2.23, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 70333136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).