(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid

C48H78N6O13 — CID 158813494

About (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid

(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid (PubChem CID 158813494) has the molecular formula C48H78N6O13 and a molecular weight of 947.18 g/mol. Its IUPAC name is (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid
• PubChem CID: 158813494
• Molecular Formula: C48H78N6O13
• Molecular Weight: 947.18 g/mol
• Exact Mass: 946.56
• IUPAC Name: (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid
• SMILES: CCCCC[C@H](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)C(=O)O
• InChI: InChI=1S/C48H78N6O13/c1-7-8-9-11-31(48(66)67)23-42(60)38-12-10-19-54(38)45(63)18-15-39(57)30(6)52-47(65)32(20-28(2)3)22-34(55)27-51-46(64)33(21-29(4)5)24-41(59)36(13-16-43(49)61)53-44(62)17-14-40(58)37-25-35(56)26-50-37/h28-33,35-38,50,56H,7-27H2,1-6H3,(H2,49,61)(H,51,64)(H,52,65)(H,53,62)(H,66,67)/t30-,31+,32+,33+,35-,36-,37-,38-/m0/s1
• InChIKey: ODADHYFUYYBPRD-WKSQGLAKSA-N
• XLogP: 2.25
• TPSA: 305.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.18
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid?

The IUPAC name of (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid (CID 158813494) is (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid.

What is the SMILES notation for (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid?

The canonical SMILES for (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid is CCCCC[C@H](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)C(=O)O.

What is the InChIKey of (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid?

The InChIKey is ODADHYFUYYBPRD-WKSQGLAKSA-N. The full InChI is InChI=1S/C48H78N6O13/c1-7-8-9-11-31(48(66)67)23-42(60)38-12-10-19-54(38)45(63)18-15-39(57)30(6)52-47(65)32(20-28(2)3)22-34(55)27-51-46(64)33(21-29(4)5)24-41(59)36(13-16-43(49)61)53-44(62)17-14-40(58)37-25-35(56)26-50-37/h28-33,35-38,50,56H,7-27H2,1-6H3,(H2,49,61)(H,51,64)(H,52,65)(H,53,62)(H,66,67)/t30-,31+,32+,33+,35-,36-,37-,38-/m0/s1.

What are the key properties of (2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid?

(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid has a molecular weight of 947.18 g/mol, XLogP of 2.25, 34 rotatable bonds, 7 hydrogen bond donors, and 13 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-5-[[4-[(2S,4S)-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-oxoethyl]heptanoic acid is sourced from PubChem (CID 158813494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).