2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

C48H72N8O25 — CID 177284966

About 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 177284966) has the molecular formula C48H72N8O25 and a molecular weight of 1161.13 g/mol. Its IUPAC name is 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 177284966
• Molecular Formula: C48H72N8O25
• Molecular Weight: 1161.13 g/mol
• Exact Mass: 1160.46
• IUPAC Name: 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(C)=O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O
• InChI: InChI=1S/C48H72N8O25/c1-6-7-33(58)49-25(41(66)67)12-19-39(64)55-31(47(77)80-4)15-22-36(61)52-27(43(70)71)11-18-35(60)51-29(45(74)75)14-21-40(65)56-32(48(78)81-5)16-23-37(62)53-26(42(68)69)10-17-34(59)50-28(44(72)73)13-20-38(63)54-30(46(76)79-3)9-8-24(2)57/h25-32H,6-23H2,1-5H3,(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)
• InChIKey: BAWIKSMKRPDRMR-UHFFFAOYSA-N
• XLogP: -3.56
• TPSA: 515.27 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.13
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 177284966) is 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is CCCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(C)=O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O)C(=O)O)C(=O)OC)C(=O)O.

What is the InChIKey of 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is BAWIKSMKRPDRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N8O25/c1-6-7-33(58)49-25(41(66)67)12-19-39(64)55-31(47(77)80-4)15-22-36(61)52-27(43(70)71)11-18-35(60)51-29(45(74)75)14-21-40(65)56-32(48(78)81-5)16-23-37(62)53-26(42(68)69)10-17-34(59)50-28(44(72)73)13-20-38(63)54-30(46(76)79-3)9-8-24(2)57/h25-32H,6-23H2,1-5H3,(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75).

What are the key properties of 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1161.13 g/mol, XLogP of -3.56, 42 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butanoylamino)-5-[[5-[[1-carboxy-4-[[1-carboxy-4-[[5-[[1-carboxy-4-[[1-carboxy-4-[(1-methoxy-1,5-dioxohexan-2-yl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177284966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).