(4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid

C24H41N9O11 — CID 89041042

About (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid

(4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid (PubChem CID 89041042) has the molecular formula C24H41N9O11 and a molecular weight of 631.64 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid
• PubChem CID: 89041042
• Molecular Formula: C24H41N9O11
• Molecular Weight: 631.64 g/mol
• Exact Mass: 631.29
• IUPAC Name: (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid
• SMILES: CC(O)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C24H41N9O11/c1-13(35)21(33-19(39)11-29-23(43)15(31-12-34)5-6-20(40)41)24(44)30-9-17(37)27-8-16(36)28-10-18(38)32-14(22(26)42)4-2-3-7-25/h12-15,21,35H,2-11,25H2,1H3,(H2,26,42)(H,27,37)(H,28,36)(H,29,43)(H,30,44)(H,31,34)(H,32,38)(H,33,39)(H,40,41)/t13?,14-,15-,21-/m0/s1
• InChIKey: VCBVVSKKRIYOHF-SETUFKLSSA-N
• XLogP: -6.60
• TPSA: 330.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.64
LogP ≤ 5	-6.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid (CID 89041042) is (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid is CC(O)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid?

The InChIKey is VCBVVSKKRIYOHF-SETUFKLSSA-N. The full InChI is InChI=1S/C24H41N9O11/c1-13(35)21(33-19(39)11-29-23(43)15(31-12-34)5-6-20(40)41)24(44)30-9-17(37)27-8-16(36)28-10-18(38)32-14(22(26)42)4-2-3-7-25/h12-15,21,35H,2-11,25H2,1H3,(H2,26,42)(H,27,37)(H,28,36)(H,29,43)(H,30,44)(H,31,34)(H,32,38)(H,33,39)(H,40,41)/t13?,14-,15-,21-/m0/s1.

What are the key properties of (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid?

(4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid has a molecular weight of 631.64 g/mol, XLogP of -6.60, 23 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[2-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-formamido-5-oxopentanoic acid is sourced from PubChem (CID 89041042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).