(4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid

C37H58N8O12 — CID 174269713

About (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid (PubChem CID 174269713) has the molecular formula C37H58N8O12 and a molecular weight of 806.91 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid
• PubChem CID: 174269713
• Molecular Formula: C37H58N8O12
• Molecular Weight: 806.91 g/mol
• Exact Mass: 806.42
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCC(=O)C(C)C)C(C)C)cc1C(=O)NCCN
• InChI: InChI=1S/C37H58N8O12/c1-21(2)29(47)12-17-56-18-13-30(48)43-28(10-11-31(49)50)35(53)45-32(22(3)4)36(54)44-27(7-6-15-41-37(39)55)34(52)42-25-9-8-24(20-57-23(5)46)26(19-25)33(51)40-16-14-38/h8-9,19,21-22,27-28,32H,6-7,10-18,20,38H2,1-5H3,(H,40,51)(H,42,52)(H,43,48)(H,44,54)(H,45,53)(H,49,50)(H3,39,41,55)/t27-,28-,32-/m0/s1
• InChIKey: NKTCWUFGUFVFRV-HPSLPFNASA-N
• XLogP: -0.18
• TPSA: 316.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.91
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	9
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 (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid (CID 174269713) is (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid is CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCC(=O)C(C)C)C(C)C)cc1C(=O)NCCN.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid?

The InChIKey is NKTCWUFGUFVFRV-HPSLPFNASA-N. The full InChI is InChI=1S/C37H58N8O12/c1-21(2)29(47)12-17-56-18-13-30(48)43-28(10-11-31(49)50)35(53)45-32(22(3)4)36(54)44-27(7-6-15-41-37(39)55)34(52)42-25-9-8-24(20-57-23(5)46)26(19-25)33(51)40-16-14-38/h8-9,19,21-22,27-28,32H,6-7,10-18,20,38H2,1-5H3,(H,40,51)(H,42,52)(H,43,48)(H,44,54)(H,45,53)(H,49,50)(H3,39,41,55)/t27-,28-,32-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid has a molecular weight of 806.91 g/mol, XLogP of -0.18, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 174269713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).