4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid

C53H73N13O21 — CID 174256511

About 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid

4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid (PubChem CID 174256511) has the molecular formula C53H73N13O21 and a molecular weight of 1228.24 g/mol. Its IUPAC name is 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid
• PubChem CID: 174256511
• Molecular Formula: C53H73N13O21
• Molecular Weight: 1228.24 g/mol
• Exact Mass: 1227.50
• IUPAC Name: 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid
• SMILES: CC(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(N)=O
• InChI: InChI=1S/C53H73N13O21/c1-27(2)59-34(20-42(72)73)50(84)64-33(19-41(70)71)47(81)58-25-39(68)56-24-38(67)57-26-40(69)60-35(21-43(74)75)51(85)65-37(23-45(78)79)53(87)66-36(22-44(76)77)52(86)63-32(18-29-13-7-4-8-14-29)49(83)62-31(17-28-11-5-3-6-12-28)48(82)61-30(46(55)80)15-9-10-16-54/h3-8,11-14,27,30-37,59H,9-10,15-26,54H2,1-2H3,(H2,55,80)(H,56,68)(H,57,67)(H,58,81)(H,60,69)(H,61,82)(H,62,83)(H,63,86)(H,64,84)(H,65,85)(H,66,87)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)
• InChIKey: JKNBLUAOWUXUJV-UHFFFAOYSA-N
• XLogP: -6.43
• TPSA: 558.64 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.24
LogP ≤ 5	-6.43
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid?

The IUPAC name of 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid (CID 174256511) is 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid.

What is the SMILES notation for 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid?

The canonical SMILES for 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid is CC(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(N)=O.

What is the InChIKey of 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid?

The InChIKey is JKNBLUAOWUXUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H73N13O21/c1-27(2)59-34(20-42(72)73)50(84)64-33(19-41(70)71)47(81)58-25-39(68)56-24-38(67)57-26-40(69)60-35(21-43(74)75)51(85)65-37(23-45(78)79)53(87)66-36(22-44(76)77)52(86)63-32(18-29-13-7-4-8-14-29)49(83)62-31(17-28-11-5-3-6-12-28)48(82)61-30(46(55)80)15-9-10-16-54/h3-8,11-14,27,30-37,59H,9-10,15-26,54H2,1-2H3,(H2,55,80)(H,56,68)(H,57,67)(H,58,81)(H,60,69)(H,61,82)(H,62,83)(H,63,86)(H,64,84)(H,65,85)(H,66,87)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79).

What are the key properties of 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid?

4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid has a molecular weight of 1228.24 g/mol, XLogP of -6.43, 41 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-carboxy-1-[[2-[[2-[[2-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[1-[[1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 174256511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).