2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid

C53H68N10O11S — CID 23170201

About 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid

2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 23170201) has the molecular formula C53H68N10O11S and a molecular weight of 1053.25 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 23170201
• Molecular Formula: C53H68N10O11S
• Molecular Weight: 1053.25 g/mol
• Exact Mass: 1052.48
• IUPAC Name: 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C53H68N10O11S/c1-31(2)47(53(71)72)61-50(68)42(28-34-29-55-39-16-7-6-13-36(34)39)60-51(69)44-19-12-26-63(44)52(70)32(3)57-49(67)41(27-33-21-23-35(64)24-22-33)59-48(66)40(17-8-9-25-54)58-46(65)30-56-75(73,74)45-20-11-14-37-38(45)15-10-18-43(37)62(4)5/h6-7,10-11,13-16,18,20-24,29,31-32,40-42,44,47,55-56,64H,8-9,12,17,19,25-28,30,54H2,1-5H3,(H,57,67)(H,58,65)(H,59,66)(H,60,69)(H,61,68)(H,71,72)
• InChIKey: KKOONAHNRSCASL-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 314.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.25
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	10
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 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (CID 23170201) is 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCCN)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is KKOONAHNRSCASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N10O11S/c1-31(2)47(53(71)72)61-50(68)42(28-34-29-55-39-16-7-6-13-36(34)39)60-51(69)44-19-12-26-63(44)52(70)32(3)57-49(67)41(27-33-21-23-35(64)24-22-33)59-48(66)40(17-8-9-25-54)58-46(65)30-56-75(73,74)45-20-11-14-37-38(45)15-10-18-43(37)62(4)5/h6-7,10-11,13-16,18,20-24,29,31-32,40-42,44,47,55-56,64H,8-9,12,17,19,25-28,30,54H2,1-5H3,(H,57,67)(H,58,65)(H,59,66)(H,60,69)(H,61,68)(H,71,72).

What are the key properties of 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1053.25 g/mol, XLogP of 2.16, 25 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-[[2-[[6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23170201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).