N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide

C49H70N8O9 — CID 59178456

About N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide

N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (PubChem CID 59178456) has the molecular formula C49H70N8O9 and a molecular weight of 915.15 g/mol. Its IUPAC name is N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
• PubChem CID: 59178456
• Molecular Formula: C49H70N8O9
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.53
• IUPAC Name: N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CC1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)C(C)C
• InChI: InChI=1S/C49H70N8O9/c1-9-16-32(44(62)38(58)21-22-41(61)54-42(30(2)3)47(65)56(7)8)25-39(59)34-28-57(48(66)52-33-19-14-11-15-20-33)29-37(34)53-45(63)35(49(4,5)6)26-40(60)43(31-17-12-10-13-18-31)55-46(64)36-27-50-23-24-51-36/h11,14-15,19-20,23-24,27,30-32,34-35,37,42-43H,9-10,12-13,16-18,21-22,25-26,28-29H2,1-8H3,(H,52,66)(H,53,63)(H,54,61)(H,55,64)/t32-,34-,35-,37?,42+,43+/m1/s1
• InChIKey: ZAUDCSLGWZPFDF-SQLXJWLHSA-N
• XLogP: 4.95
• TPSA: 234.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide (CID 59178456) is N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is CCC[C@H](CC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CC1NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)C(C)C.

What is the InChIKey of N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

The InChIKey is ZAUDCSLGWZPFDF-SQLXJWLHSA-N. The full InChI is InChI=1S/C49H70N8O9/c1-9-16-32(44(62)38(58)21-22-41(61)54-42(30(2)3)47(65)56(7)8)25-39(59)34-28-57(48(66)52-33-19-14-11-15-20-33)29-37(34)53-45(63)35(49(4,5)6)26-40(60)43(31-17-12-10-13-18-31)55-46(64)36-27-50-23-24-51-36/h11,14-15,19-20,23-24,27,30-32,34-35,37,42-43H,9-10,12-13,16-18,21-22,25-26,28-29H2,1-8H3,(H,52,66)(H,53,63)(H,54,61)(H,55,64)/t32-,34-,35-,37?,42+,43+/m1/s1.

What are the key properties of N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide?

N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide has a molecular weight of 915.15 g/mol, XLogP of 4.95, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,4S)-1-cyclohexyl-4-[[(4R)-4-[(3R)-8-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-5,5-dimethyl-2-oxohexyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59178456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).