N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide

C36H52N6O6 — CID 143352342

About N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide

N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 143352342) has the molecular formula C36H52N6O6 and a molecular weight of 664.85 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide
• PubChem CID: 143352342
• Molecular Formula: C36H52N6O6
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.39
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccncc1)C1(C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C36H52N6O6/c1-6-18-38-32(46)27(43)25(22-23-12-13-23)39-31(45)26-11-10-21-42(26)34(48)29(35(2,3)4)41-33(47)28(36(5)16-8-7-9-17-36)40-30(44)24-14-19-37-20-15-24/h6,14-15,19-20,23,25-26,28-29H,1,7-13,16-18,21-22H2,2-5H3,(H,38,46)(H,39,45)(H,40,44)(H,41,47)/t25?,26-,28+,29+/m0/s1
• InChIKey: LLDYCOIRXKQFSW-PMBHKHONSA-N
• XLogP: 2.83
• TPSA: 166.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide?

The IUPAC name of N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide (CID 143352342) is N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccncc1)C1(C)CCCCC1)C(C)(C)C.

What is the InChIKey of N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide?

The InChIKey is LLDYCOIRXKQFSW-PMBHKHONSA-N. The full InChI is InChI=1S/C36H52N6O6/c1-6-18-38-32(46)27(43)25(22-23-12-13-23)39-31(45)26-11-10-21-42(26)34(48)29(35(2,3)4)41-33(47)28(36(5)16-8-7-9-17-36)40-30(44)24-14-19-37-20-15-24/h6,14-15,19-20,23,25-26,28-29H,1,7-13,16-18,21-22H2,2-5H3,(H,38,46)(H,39,45)(H,40,44)(H,41,47)/t25?,26-,28+,29+/m0/s1.

What are the key properties of N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide?

N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 664.85 g/mol, XLogP of 2.83, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 143352342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).