(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide

C53H77N11O9S2 — CID 166688678

About (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide

(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide (PubChem CID 166688678) has the molecular formula C53H77N11O9S2 and a molecular weight of 1076.40 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide
• PubChem CID: 166688678
• Molecular Formula: C53H77N11O9S2
• Molecular Weight: 1076.40 g/mol
• Exact Mass: 1075.53
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide
• SMILES: CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)C(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN
• InChI: InChI=1S/C53H77N11O9S2/c1-58-47(33-41-20-8-3-9-21-41)52(68)59-44(26-14-16-28-54)35-63(74(70,71)31-30-56)37-50(66)62-48(34-42-22-10-4-11-23-42)53(69)60-45(32-40-18-6-2-7-19-40)36-64(75(72,73)39-43-24-12-5-13-25-43)38-49(65)61-46(51(57)67)27-15-17-29-55/h2-13,18-25,44-48,58H,14-17,26-39,54-56H2,1H3,(H2,57,67)(H,59,68)(H,60,69)(H,61,65)(H,62,66)/t44-,45-,46-,47-,48-/m0/s1
• InChIKey: XILGIDZSRKLADF-KUJURARGSA-N
• XLogP: 0.41
• TPSA: 324.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.40
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide (CID 166688678) is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCCCN)C(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)CCN.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide?

The InChIKey is XILGIDZSRKLADF-KUJURARGSA-N. The full InChI is InChI=1S/C53H77N11O9S2/c1-58-47(33-41-20-8-3-9-21-41)52(68)59-44(26-14-16-28-54)35-63(74(70,71)31-30-56)37-50(66)62-48(34-42-22-10-4-11-23-42)53(69)60-45(32-40-18-6-2-7-19-40)36-64(75(72,73)39-43-24-12-5-13-25-43)38-49(65)61-46(51(57)67)27-15-17-29-55/h2-13,18-25,44-48,58H,14-17,26-39,54-56H2,1H3,(H2,57,67)(H,59,68)(H,60,69)(H,61,65)(H,62,66)/t44-,45-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide?

(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide has a molecular weight of 1076.40 g/mol, XLogP of 0.41, 36 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[2-aminoethylsulfonyl-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropyl]-benzylsulfonylamino]acetyl]amino]hexanamide is sourced from PubChem (CID 166688678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).