(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid

C42H56N8O15S — CID 73348733

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid (PubChem CID 73348733) has the molecular formula C42H56N8O15S and a molecular weight of 945.02 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid
• PubChem CID: 73348733
• Molecular Formula: C42H56N8O15S
• Molecular Weight: 945.02 g/mol
• Exact Mass: 944.36
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid
• SMILES: CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C42H56N8O15S/c1-3-5-10-29(39(58)48-31(41(60)50-33(42(61)62)20-36(54)55)17-23-13-15-25(16-14-23)66(63,64)65)46-34(51)22-45-38(57)32(18-24-21-44-28-12-8-7-9-26(24)28)49-40(59)30(11-6-4-2)47-37(56)27(43)19-35(52)53/h7-9,12-16,21,27,29-33,44H,3-6,10-11,17-20,22,43H2,1-2H3,(H,45,57)(H,46,51)(H,47,56)(H,48,58)(H,49,59)(H,50,60)(H,52,53)(H,54,55)(H,61,62)(H,63,64,65)/t27-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: UEXNOSQGNMANPI-AOUUIGKNSA-N
• XLogP: -0.52
• TPSA: 382.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.02
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid (CID 73348733) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid is CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid?

The InChIKey is UEXNOSQGNMANPI-AOUUIGKNSA-N. The full InChI is InChI=1S/C42H56N8O15S/c1-3-5-10-29(39(58)48-31(41(60)50-33(42(61)62)20-36(54)55)17-23-13-15-25(16-14-23)66(63,64)65)46-34(51)22-45-38(57)32(18-24-21-44-28-12-8-7-9-26(24)28)49-40(59)30(11-6-4-2)47-37(56)27(43)19-35(52)53/h7-9,12-16,21,27,29-33,44H,3-6,10-11,17-20,22,43H2,1-2H3,(H,45,57)(H,46,51)(H,47,56)(H,48,58)(H,49,59)(H,50,60)(H,52,53)(H,54,55)(H,61,62)(H,63,64,65)/t27-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid has a molecular weight of 945.02 g/mol, XLogP of -0.52, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-sulfophenyl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 73348733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).