4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C34H47N7O10 — CID 15455070

About 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 15455070) has the molecular formula C34H47N7O10 and a molecular weight of 713.79 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 15455070
• Molecular Formula: C34H47N7O10
• Molecular Weight: 713.79 g/mol
• Exact Mass: 713.34
• IUPAC Name: 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCC(=O)O)C(=O)NCC(=O)NCCCO
• InChI: InChI=1S/C34H47N7O10/c1-19(2)30(34(51)37-18-28(45)36-13-6-14-42)41-31(48)20(3)38-32(49)25(17-26(35)43)40-33(50)24(39-27(44)11-12-29(46)47)16-21-9-10-22-7-4-5-8-23(22)15-21/h4-5,7-10,15,19-20,24-25,30,42H,6,11-14,16-18H2,1-3H3,(H2,35,43)(H,36,45)(H,37,51)(H,38,49)(H,39,44)(H,40,50)(H,41,48)(H,46,47)/t20-,24-,25-,30-/m0/s1
• InChIKey: MGOZYRSAWUDDOW-JHTLQNRVSA-N
• XLogP: -1.65
• TPSA: 275.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.79
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 15455070) is 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCC(=O)O)C(=O)NCC(=O)NCCCO.

What is the InChIKey of 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MGOZYRSAWUDDOW-JHTLQNRVSA-N. The full InChI is InChI=1S/C34H47N7O10/c1-19(2)30(34(51)37-18-28(45)36-13-6-14-42)41-31(48)20(3)38-32(49)25(17-26(35)43)40-33(50)24(39-27(44)11-12-29(46)47)16-21-9-10-22-7-4-5-8-23(22)15-21/h4-5,7-10,15,19-20,24-25,30,42H,6,11-14,16-18H2,1-3H3,(H2,35,43)(H,36,45)(H,37,51)(H,38,49)(H,39,44)(H,40,50)(H,41,48)(H,46,47)/t20-,24-,25-,30-/m0/s1.

What are the key properties of 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 713.79 g/mol, XLogP of -1.65, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15455070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).