2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid

C47H66N10O13S2 — CID 54585227

About 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid

2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid (PubChem CID 54585227) has the molecular formula C47H66N10O13S2 and a molecular weight of 1043.24 g/mol. Its IUPAC name is 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 54585227
• Molecular Formula: C47H66N10O13S2
• Molecular Weight: 1043.24 g/mol
• Exact Mass: 1042.43
• IUPAC Name: 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C47H66N10O13S2/c1-26(2)19-31-41(64)54-34(22-38(49)60)44(67)56-35(47(70)57-18-8-12-36(57)45(68)51-30(11-6-7-17-48)40(63)50-23-39(61)62)24-71-72-25-37(59)46(69)55-33(21-28-13-15-29(58)16-14-28)43(66)53-32(42(65)52-31)20-27-9-4-3-5-10-27/h3-5,9-10,13-16,26,30-37,58-59H,6-8,11-12,17-25,48H2,1-2H3,(H2,49,60)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,67)(H,61,62)/t30-,31-,32-,33-,34-,35-,36-,37?/m0/s1
• InChIKey: RCKPKSSQWGXFSM-GOCTXPOLSA-N
• XLogP: -1.92
• TPSA: 370.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.24
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid (CID 54585227) is 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid?

The InChIKey is RCKPKSSQWGXFSM-GOCTXPOLSA-N. The full InChI is InChI=1S/C47H66N10O13S2/c1-26(2)19-31-41(64)54-34(22-38(49)60)44(67)56-35(47(70)57-18-8-12-36(57)45(68)51-30(11-6-7-17-48)40(63)50-23-39(61)62)24-71-72-25-37(59)46(69)55-33(21-28-13-15-29(58)16-14-28)43(66)53-32(42(65)52-31)20-27-9-4-3-5-10-27/h3-5,9-10,13-16,26,30-37,58-59H,6-8,11-12,17-25,48H2,1-2H3,(H2,49,60)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,64)(H,55,69)(H,56,67)(H,61,62)/t30-,31-,32-,33-,34-,35-,36-,37?/m0/s1.

What are the key properties of 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid?

2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 1043.24 g/mol, XLogP of -1.92, 18 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 54585227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).