(2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid

C44H70N6O13 — CID 159837233

About (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid

(2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 159837233) has the molecular formula C44H70N6O13 and a molecular weight of 891.07 g/mol. Its IUPAC name is (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 159837233
• Molecular Formula: C44H70N6O13
• Molecular Weight: 891.07 g/mol
• Exact Mass: 890.50
• IUPAC Name: (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)CCC(=O)N1CCC[C@H]1C(=O)C[C@@H](C)C(=O)O
• InChI: InChI=1S/C44H70N6O13/c1-24(2)16-28(43(61)48-27(6)35(53)11-14-41(59)50-15-7-8-34(50)38(56)18-26(5)44(62)63)19-30(51)23-47-42(60)29(17-25(3)4)20-37(55)32(9-12-39(45)57)49-40(58)13-10-36(54)33-21-31(52)22-46-33/h24-29,31-34,46,52H,7-23H2,1-6H3,(H2,45,57)(H,47,60)(H,48,61)(H,49,58)(H,62,63)/t26-,27+,28-,29-,31-,32+,33+,34+/m1/s1
• InChIKey: NOFUGWHRONQSJM-VLTRUJNWSA-N
• XLogP: 0.69
• TPSA: 305.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.07
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid (CID 159837233) is (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid is CC(C)C[C@H](CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)CCC(=O)N1CCC[C@H]1C(=O)C[C@@H](C)C(=O)O.

What is the InChIKey of (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is NOFUGWHRONQSJM-VLTRUJNWSA-N. The full InChI is InChI=1S/C44H70N6O13/c1-24(2)16-28(43(61)48-27(6)35(53)11-14-41(59)50-15-7-8-34(50)38(56)18-26(5)44(62)63)19-30(51)23-47-42(60)29(17-25(3)4)20-37(55)32(9-12-39(45)57)49-40(58)13-10-36(54)33-21-31(52)22-46-33/h24-29,31-34,46,52H,7-23H2,1-6H3,(H2,45,57)(H,47,60)(H,48,61)(H,49,58)(H,62,63)/t26-,27+,28-,29-,31-,32+,33+,34+/m1/s1.

What are the key properties of (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid?

(2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 891.07 g/mol, XLogP of 0.69, 30 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 159837233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).