3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C35H55N9O12 — CID 3675463

About 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 3675463) has the molecular formula C35H55N9O12 and a molecular weight of 793.88 g/mol. Its IUPAC name is 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 3675463
• Molecular Formula: C35H55N9O12
• Molecular Weight: 793.88 g/mol
• Exact Mass: 793.40
• IUPAC Name: 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C35H55N9O12/c36-13-3-1-6-22(38)30(50)40-23(7-2-4-14-37)32(52)41-24(17-29(48)49)33(53)43-26(19-45)31(51)39-18-28(47)44-15-5-8-27(44)34(54)42-25(35(55)56)16-20-9-11-21(46)12-10-20/h9-12,22-27,45-46H,1-8,13-19,36-38H2,(H,39,51)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,48,49)(H,55,56)
• InChIKey: POKLISXTIMPIQI-UHFFFAOYSA-N
• XLogP: -3.88
• TPSA: 358.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.88
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	12
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 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 3675463) is 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is POKLISXTIMPIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N9O12/c36-13-3-1-6-22(38)30(50)40-23(7-2-4-14-37)32(52)41-24(17-29(48)49)33(53)43-26(19-45)31(51)39-18-28(47)44-15-5-8-27(44)34(54)42-25(35(55)56)16-20-9-11-21(46)12-10-20/h9-12,22-27,45-46H,1-8,13-19,36-38H2,(H,39,51)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,48,49)(H,55,56).

What are the key properties of 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 793.88 g/mol, XLogP of -3.88, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-[[2-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 3675463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).