(2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid

C47H75N7O14 — CID 160543279

About (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid

(2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid (PubChem CID 160543279) has the molecular formula C47H75N7O14 and a molecular weight of 962.15 g/mol. Its IUPAC name is (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid
• PubChem CID: 160543279
• Molecular Formula: C47H75N7O14
• Molecular Weight: 962.15 g/mol
• Exact Mass: 961.54
• IUPAC Name: (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid
• SMILES: CC(=O)C[C@H](CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N(C)CC(=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](CCCCN)C(=O)O
• InChI: InChI=1S/C47H75N7O14/c1-27(2)19-31(45(65)51-29(4)38(58)13-16-44(64)54-18-8-10-37(54)41(61)22-30(47(67)68)9-6-7-17-48)21-34(57)26-53(5)46(66)32(20-28(3)55)23-40(60)35(11-14-42(49)62)52-43(63)15-12-39(59)36-24-33(56)25-50-36/h27,29-33,35-37,50,56H,6-26,48H2,1-5H3,(H2,49,62)(H,51,65)(H,52,63)(H,67,68)/t29-,30+,31+,32+,33+,35-,36-,37-/m0/s1
• InChIKey: QXBQNFJNYOLHFQ-RHGFNSBWSA-N
• XLogP: 0.08
• TPSA: 339.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.15
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid?

The IUPAC name of (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid (CID 160543279) is (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid.

What is the SMILES notation for (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid?

The canonical SMILES for (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid is CC(=O)C[C@H](CC(=O)[C@H](CCC(N)=O)NC(=O)CCC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N(C)CC(=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](CCCCN)C(=O)O.

What is the InChIKey of (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid?

The InChIKey is QXBQNFJNYOLHFQ-RHGFNSBWSA-N. The full InChI is InChI=1S/C47H75N7O14/c1-27(2)19-31(45(65)51-29(4)38(58)13-16-44(64)54-18-8-10-37(54)41(61)22-30(47(67)68)9-6-7-17-48)21-34(57)26-53(5)46(66)32(20-28(3)55)23-40(60)35(11-14-42(49)62)52-43(63)15-12-39(59)36-24-33(56)25-50-36/h27,29-33,35-37,50,56H,6-26,48H2,1-5H3,(H2,49,62)(H,51,65)(H,52,63)(H,67,68)/t29-,30+,31+,32+,33+,35-,36-,37-/m0/s1.

What are the key properties of (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid?

(2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid has a molecular weight of 962.15 g/mol, XLogP of 0.08, 34 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 160543279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).