(2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide

C45H72N6O12 — CID 158846917

About (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide

(2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide (PubChem CID 158846917) has the molecular formula C45H72N6O12 and a molecular weight of 889.10 g/mol. Its IUPAC name is (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide
• PubChem CID: 158846917
• Molecular Formula: C45H72N6O12
• Molecular Weight: 889.10 g/mol
• Exact Mass: 888.52
• IUPAC Name: (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide
• SMILES: CC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)CC(C)C)CC(C)C
• InChI: InChI=1S/C45H72N6O12/c1-25(2)17-30(45(63)49-28(6)37(55)12-15-43(61)51-16-8-9-36(51)40(58)19-27(5)29(7)52)20-32(53)24-48-44(62)31(18-26(3)4)21-39(57)34(10-13-41(46)59)50-42(60)14-11-38(56)35-22-33(54)23-47-35/h25-28,30-31,33-36,47,54H,8-24H2,1-7H3,(H2,46,59)(H,48,62)(H,49,63)(H,50,60)/t27-,28+,30-,31-,33-,34+,35+,36+/m1/s1
• InChIKey: YAKNRMZHTULTBF-RXHSGGBQSA-N
• XLogP: 1.20
• TPSA: 285.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.10
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide?

The IUPAC name of (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide (CID 158846917) is (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide.

What is the SMILES notation for (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide?

The canonical SMILES for (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide is CC(=O)[C@H](C)CC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)CC(C)C)CC(C)C.

What is the InChIKey of (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide?

The InChIKey is YAKNRMZHTULTBF-RXHSGGBQSA-N. The full InChI is InChI=1S/C45H72N6O12/c1-25(2)17-30(45(63)49-28(6)37(55)12-15-43(61)51-16-8-9-36(51)40(58)19-27(5)29(7)52)20-32(53)24-48-44(62)31(18-26(3)4)21-39(57)34(10-13-41(46)59)50-42(60)14-11-38(56)35-22-33(54)23-47-35/h25-28,30-31,33-36,47,54H,8-24H2,1-7H3,(H2,46,59)(H,48,62)(H,49,63)(H,50,60)/t27-,28+,30-,31-,33-,34+,35+,36+/m1/s1.

What are the key properties of (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide?

(2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide has a molecular weight of 889.10 g/mol, XLogP of 1.20, 30 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide is sourced from PubChem (CID 158846917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).