[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

C28H45N7O7 — CID 126540205

About [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (PubChem CID 126540205) has the molecular formula C28H45N7O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
• PubChem CID: 126540205
• Molecular Formula: C28H45N7O7
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.34
• IUPAC Name: [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C
• InChI: InChI=1S/C28H45N7O7/c1-17(2)24(35-26(39)22(32-18(3)36)8-5-6-14-29)27(40)34-23(9-7-15-31-28(30)41)25(38)33-21-12-10-20(11-13-21)16-42-19(4)37/h10-13,17,22-24H,5-9,14-16,29H2,1-4H3,(H,32,36)(H,33,38)(H,34,40)(H,35,39)(H3,30,31,41)/t22-,23-,24?/m0/s1
• InChIKey: VKLRVCSTXLDDKJ-NTZARQNWSA-N
• XLogP: 0.40
• TPSA: 223.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (CID 126540205) is [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is CC(=O)N[C@@H](CCCCN)C(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?

The InChIKey is VKLRVCSTXLDDKJ-NTZARQNWSA-N. The full InChI is InChI=1S/C28H45N7O7/c1-17(2)24(35-26(39)22(32-18(3)36)8-5-6-14-29)27(40)34-23(9-7-15-31-28(30)41)25(38)33-21-12-10-20(11-13-21)16-42-19(4)37/h10-13,17,22-24H,5-9,14-16,29H2,1-4H3,(H,32,36)(H,33,38)(H,34,40)(H,35,39)(H3,30,31,41)/t22-,23-,24?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?

[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 591.71 g/mol, XLogP of 0.40, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 126540205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).