2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid

C55H94N6O12 — CID 123379353

About 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid

2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid (PubChem CID 123379353) has the molecular formula C55H94N6O12 and a molecular weight of 1031.39 g/mol. Its IUPAC name is 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid
• PubChem CID: 123379353
• Molecular Formula: C55H94N6O12
• Molecular Weight: 1031.39 g/mol
• Exact Mass: 1030.69
• IUPAC Name: 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid
• SMILES: CCC(C)C(CC(C)C(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCC(=O)NCCCCC(N)C(=O)O)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)OC
• InChI: InChI=1S/C55H94N6O12/c1-13-35(6)41(45(72-11)32-47(64)61-29-19-21-44(61)51(73-12)38(9)52(66)58-43(55(70)71)31-39-23-25-40(62)26-24-39)30-36(7)37(8)50(65)48(33(2)3)59-53(67)49(34(4)5)60(10)28-18-14-15-22-46(63)57-27-17-16-20-42(56)54(68)69/h23-26,33-38,41-45,48-49,51,62H,13-22,27-32,56H2,1-12H3,(H,57,63)(H,58,66)(H,59,67)(H,68,69)(H,70,71)
• InChIKey: IYMDWEDIBWGDPK-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 267.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.39
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	7
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 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid?

The IUPAC name of 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid (CID 123379353) is 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid.

What is the SMILES notation for 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid?

The canonical SMILES for 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid is CCC(C)C(CC(C)C(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCC(=O)NCCCCC(N)C(=O)O)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)OC.

What is the InChIKey of 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid?

The InChIKey is IYMDWEDIBWGDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H94N6O12/c1-13-35(6)41(45(72-11)32-47(64)61-29-19-21-44(61)51(73-12)38(9)52(66)58-43(55(70)71)31-39-23-25-40(62)26-24-39)30-36(7)37(8)50(65)48(33(2)3)59-53(67)49(34(4)5)60(10)28-18-14-15-22-46(63)57-27-17-16-20-42(56)54(68)69/h23-26,33-38,41-45,48-49,51,62H,13-22,27-32,56H2,1-12H3,(H,57,63)(H,58,66)(H,59,67)(H,68,69)(H,70,71).

What are the key properties of 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid?

2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid has a molecular weight of 1031.39 g/mol, XLogP of 5.80, 36 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[6-[[1-[[8-butan-2-yl-11-[2-[3-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-9-methoxy-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 123379353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).