(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one)

C156H227N9O40S4 — CID 160549841

About (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one)

(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one) (PubChem CID 160549841) has the molecular formula C156H227N9O40S4 and a molecular weight of 2996.82 g/mol. Its IUPAC name is (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one).

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one)
• PubChem CID: 160549841
• Molecular Formula: C156H227N9O40S4
• Molecular Weight: 2996.82 g/mol
• Exact Mass: 2994.49
• IUPAC Name: (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one)
• SMILES: CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C51H68N8O10S2.2C43H60O10S.C19H39NO10/c1-30(61)41(27-60)56-50(68)43-29-71-70-28-42(57-47(65)38(53)24-33-15-7-4-8-16-33)44(63)26-36(23-32-13-5-3-6-14-32)46(64)55-40(25-35-21-20-34-17-9-10-18-37(34)35)49(67)54-39(19-11-12-22-52)48(66)59-45(31(2)62)51(69)58-43;2*1-38(44)19-22-47-24-26-49-28-30-51-32-34-53-36-35-52-33-31-50-29-27-48-25-23-46-21-11-18-42(45)20-37-54-43(39-12-5-2-6-13-39,40-14-7-3-8-15-40)41-16-9-4-10-17-41;20-2-4-24-6-8-26-10-12-28-14-16-30-18-17-29-15-13-27-11-9-25-7-5-23-3-1-19(21)22/h3-10,13-18,21,30-31,36,38-43,45,60-62H,11-12,19-20,22-29,52-53H2,1-2H3,(H,54,67)(H,55,64)(H,56,68)(H,57,65)(H,58,69)(H,59,66);2*2-10,12-17H,11,18-37H2,1H3;1-18,20H2,(H,21,22)/t30-,31-,36-,38-,39+,40-,41-,42+,43+,45+;;;/m1.../s1
• InChIKey: QXXKXLTWSROTOW-SDTCYSFXSA-N
• XLogP: 13.27
• TPSA: 657.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 46
• Rotatable Bonds: 113
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2996.82
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one)?

The IUPAC name of (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one) (CID 160549841) is (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one).

What is the SMILES notation for (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one)?

The canonical SMILES for (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one) is CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CCc3ccccc32)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O.

What is the InChIKey of (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one)?

The InChIKey is QXXKXLTWSROTOW-SDTCYSFXSA-N. The full InChI is InChI=1S/C51H68N8O10S2.2C43H60O10S.C19H39NO10/c1-30(61)41(27-60)56-50(68)43-29-71-70-28-42(57-47(65)38(53)24-33-15-7-4-8-16-33)44(63)26-36(23-32-13-5-3-6-14-32)46(64)55-40(25-35-21-20-34-17-9-10-18-37(34)35)49(67)54-39(19-11-12-22-52)48(66)59-45(31(2)62)51(69)58-43;2*1-38(44)19-22-47-24-26-49-28-30-51-32-34-53-36-35-52-33-31-50-29-27-48-25-23-46-21-11-18-42(45)20-37-54-43(39-12-5-2-6-13-39,40-14-7-3-8-15-40)41-16-9-4-10-17-41;20-2-4-24-6-8-26-10-12-28-14-16-30-18-17-29-15-13-27-11-9-25-7-5-23-3-1-19(21)22/h3-10,13-18,21,30-31,36,38-43,45,60-62H,11-12,19-20,22-29,52-53H2,1-2H3,(H,54,67)(H,55,64)(H,56,68)(H,57,65)(H,58,69)(H,59,66);2*2-10,12-17H,11,18-37H2,1H3;1-18,20H2,(H,21,22)/t30-,31-,36-,38-,39+,40-,41-,42+,43+,45+;;;/m1.../s1.

What are the key properties of (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one)?

(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one) has a molecular weight of 2996.82 g/mol, XLogP of 13.27, 113 rotatable bonds, 13 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicosane-4-carboxamide;3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;bis(6-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-tritylsulfanylhexan-3-one) is sourced from PubChem (CID 160549841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).