(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid

C48H78N6O12 — CID 158813493

About (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid

(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid (PubChem CID 158813493) has the molecular formula C48H78N6O12 and a molecular weight of 931.18 g/mol. Its IUPAC name is (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid
• PubChem CID: 158813493
• Molecular Formula: C48H78N6O12
• Molecular Weight: 931.18 g/mol
• Exact Mass: 930.57
• IUPAC Name: (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid
• SMILES: CCCCCC(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]1CCCN1)CC(C)C)CC(C)C)C(=O)O
• InChI: InChI=1S/C48H78N6O12/c1-7-8-9-12-32(48(65)66)26-42(59)38-14-11-22-54(38)45(62)20-17-39(56)31(6)52-47(64)33(23-29(2)3)25-35(55)28-51-46(63)34(24-30(4)5)27-41(58)37(15-18-43(49)60)53-44(61)19-16-40(57)36-13-10-21-50-36/h29-34,36-38,50H,7-28H2,1-6H3,(H2,49,60)(H,51,63)(H,52,64)(H,53,61)(H,65,66)/t31-,32?,33+,34+,36-,37-,38-/m0/s1
• InChIKey: KHFZENQCJCGKDE-CGULGWRYSA-N
• XLogP: 3.28
• TPSA: 285.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.18
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid?

The IUPAC name of (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid (CID 158813493) is (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid.

What is the SMILES notation for (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid?

The canonical SMILES for (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid is CCCCCC(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]1CCCN1)CC(C)C)CC(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid?

The InChIKey is KHFZENQCJCGKDE-CGULGWRYSA-N. The full InChI is InChI=1S/C48H78N6O12/c1-7-8-9-12-32(48(65)66)26-42(59)38-14-11-22-54(38)45(62)20-17-39(56)31(6)52-47(64)33(23-29(2)3)25-35(55)28-51-46(63)34(24-30(4)5)27-41(58)37(15-18-43(49)60)53-44(61)19-16-40(57)36-13-10-21-50-36/h29-34,36-38,50H,7-28H2,1-6H3,(H2,49,60)(H,51,63)(H,52,64)(H,53,61)(H,65,66)/t31-,32?,33+,34+,36-,37-,38-/m0/s1.

What are the key properties of (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid?

(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid has a molecular weight of 931.18 g/mol, XLogP of 3.28, 34 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid is sourced from PubChem (CID 158813493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).