N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C58H71N11O7 — CID 155179542

About N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 155179542) has the molecular formula C58H71N11O7 and a molecular weight of 1034.28 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 155179542
• Molecular Formula: C58H71N11O7
• Molecular Weight: 1034.28 g/mol
• Exact Mass: 1033.55
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2C2C=CC=CC2)C(=O)N[C@@H](C)c2ncc(Cc3cccc(C4CC4CC(=O)N[C@@H](CC(=O)N4CCCC[C@@H]4C)C(=O)N[C@@H](C)c4ncc(Cc5ccccc5)[nH]4)c3)[nH]2)no1
• InChI: InChI=1S/C58H71N11O7/c1-35-15-11-12-23-68(35)52(71)31-47(56(73)61-37(3)54-59-33-44(63-54)27-39-16-7-5-8-17-39)65-51(70)30-43-29-46(43)42-21-13-18-40(26-42)28-45-34-60-55(64-45)38(4)62-57(74)48(66-58(75)49-25-36(2)76-67-49)32-53(72)69-24-14-22-50(69)41-19-9-6-10-20-41/h5-10,13,16-19,21,25-26,33-35,37-38,41,43,46-48,50H,11-12,14-15,20,22-24,27-32H2,1-4H3,(H,59,63)(H,60,64)(H,61,73)(H,62,74)(H,65,70)(H,66,75)/t35-,37-,38-,41?,43?,46?,47-,48-,50+/m0/s1
• InChIKey: IEPXHQVOKHCGRC-MCXFTOMRSA-N
• XLogP: 6.75
• TPSA: 240.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.28
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 155179542) is N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2C2C=CC=CC2)C(=O)N[C@@H](C)c2ncc(Cc3cccc(C4CC4CC(=O)N[C@@H](CC(=O)N4CCCC[C@@H]4C)C(=O)N[C@@H](C)c4ncc(Cc5ccccc5)[nH]4)c3)[nH]2)no1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is IEPXHQVOKHCGRC-MCXFTOMRSA-N. The full InChI is InChI=1S/C58H71N11O7/c1-35-15-11-12-23-68(35)52(71)31-47(56(73)61-37(3)54-59-33-44(63-54)27-39-16-7-5-8-17-39)65-51(70)30-43-29-46(43)42-21-13-18-40(26-42)28-45-34-60-55(64-45)38(4)62-57(74)48(66-58(75)49-25-36(2)76-67-49)32-53(72)69-24-14-22-50(69)41-19-9-6-10-20-41/h5-10,13,16-19,21,25-26,33-35,37-38,41,43,46-48,50H,11-12,14-15,20,22-24,27-32H2,1-4H3,(H,59,63)(H,60,64)(H,61,73)(H,62,74)(H,65,70)(H,66,75)/t35-,37-,38-,41?,43?,46?,47-,48-,50+/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 1034.28 g/mol, XLogP of 6.75, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-[5-[[3-[2-[2-[[(2S)-1-[[(1S)-1-(5-benzyl-1H-imidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]phenyl]methyl]-1H-imidazol-2-yl]ethyl]amino]-4-[(2R)-2-cyclohexa-2,4-dien-1-ylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155179542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).