(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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid

C47H73N9O13 — CID 157471684

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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid (PubChem CID 157471684) has the molecular formula C47H73N9O13 and a molecular weight of 972.15 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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid
• PubChem CID: 157471684
• Molecular Formula: C47H73N9O13
• Molecular Weight: 972.15 g/mol
• Exact Mass: 971.53
• 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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid
• SMILES: CC(C)C[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)Cc1cnc[nH]1)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/C47H73N9O13/c1-27(2)17-30(46(67)54-28(3)38(59)11-14-44(65)56-16-6-8-37(56)41(62)20-29(47(68)69)7-4-5-15-48)19-33(57)25-52-45(66)31(18-32-23-50-26-53-32)21-40(61)35(9-12-42(49)63)55-43(64)13-10-39(60)36-22-34(58)24-51-36/h23,26-31,34-37,51,58H,4-22,24-25,48H2,1-3H3,(H2,49,63)(H,50,53)(H,52,66)(H,54,67)(H,55,64)(H,68,69)/t28-,29+,30+,31+,34+,35-,36-,37-/m0/s1
• InChIKey: BVCMRYBYCZYRIK-GVYKMZKKSA-N
• XLogP: -0.28
• TPSA: 360.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.15
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	9
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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid (CID 157471684) 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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid is CC(C)C[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)Cc1cnc[nH]1)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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid?

The InChIKey is BVCMRYBYCZYRIK-GVYKMZKKSA-N. The full InChI is InChI=1S/C47H73N9O13/c1-27(2)17-30(46(67)54-28(3)38(59)11-14-44(65)56-16-6-8-37(56)41(62)20-29(47(68)69)7-4-5-15-48)19-33(57)25-52-45(66)31(18-32-23-50-26-53-32)21-40(61)35(9-12-42(49)63)55-43(64)13-10-39(60)36-22-34(58)24-51-36/h23,26-31,34-37,51,58H,4-22,24-25,48H2,1-3H3,(H2,49,63)(H,50,53)(H,52,66)(H,54,67)(H,55,64)(H,68,69)/t28-,29+,30+,31+,34+,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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid has a molecular weight of 972.15 g/mol, XLogP of -0.28, 34 rotatable bonds, 9 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]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 157471684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).