(4R)-4-acetyl-6-[(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]-6-oxohexanoic acid

C47H74N6O14 — CID 161031421

About (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid

(4R)-4-acetyl-6-[(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]-6-oxohexanoic acid (PubChem CID 161031421) has the molecular formula C47H74N6O14 and a molecular weight of 947.14 g/mol. Its IUPAC name is (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid
• PubChem CID: 161031421
• Molecular Formula: C47H74N6O14
• Molecular Weight: 947.14 g/mol
• Exact Mass: 946.53
• IUPAC Name: (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid
• SMILES: CC(=O)[C@H](CCC(=O)O)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/C47H74N6O14/c1-26(2)18-31(47(67)51-28(5)38(57)12-15-44(63)53-17-7-8-37(53)41(60)21-30(29(6)54)9-16-45(64)65)20-33(55)25-50-46(66)32(19-27(3)4)22-40(59)35(10-13-42(48)61)52-43(62)14-11-39(58)36-23-34(56)24-49-36/h26-28,30-32,34-37,49,56H,7-25H2,1-6H3,(H2,48,61)(H,50,66)(H,51,67)(H,52,62)(H,64,65)/t28-,30+,31+,32+,34+,35-,36-,37-/m0/s1
• InChIKey: ULWNESWEXKZIPK-IKPFKUESSA-N
• XLogP: 1.04
• TPSA: 322.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.14
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid?

The IUPAC name of (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid (CID 161031421) is (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid.

What is the SMILES notation for (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid?

The canonical SMILES for (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid is CC(=O)[C@H](CCC(=O)O)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 (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid?

The InChIKey is ULWNESWEXKZIPK-IKPFKUESSA-N. The full InChI is InChI=1S/C47H74N6O14/c1-26(2)18-31(47(67)51-28(5)38(57)12-15-44(63)53-17-7-8-37(53)41(60)21-30(29(6)54)9-16-45(64)65)20-33(55)25-50-46(66)32(19-27(3)4)22-40(59)35(10-13-42(48)61)52-43(62)14-11-39(58)36-23-34(56)24-49-36/h26-28,30-32,34-37,49,56H,7-25H2,1-6H3,(H2,48,61)(H,50,66)(H,51,67)(H,52,62)(H,64,65)/t28-,30+,31+,32+,34+,35-,36-,37-/m0/s1.

What are the key properties of (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid?

(4R)-4-acetyl-6-[(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]-6-oxohexanoic acid has a molecular weight of 947.14 g/mol, XLogP of 1.04, 33 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-acetyl-6-[(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]-6-oxohexanoic acid is sourced from PubChem (CID 161031421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).