(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate

C109H148N16O22S4 — CID 158448503

About (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate

(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate (PubChem CID 158448503) has the molecular formula C109H148N16O22S4 and a molecular weight of 2162.74 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-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
• PubChem CID: 158448503
• Molecular Formula: C109H148N16O22S4
• Molecular Weight: 2162.74 g/mol
• Exact Mass: 2160.98
• IUPAC Name: (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate
• SMILES: CC(O)C(NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O.CC(O)C(NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O
• InChI: InChI=1S/C57H78N8O12S2.C52H70N8O10S2/c1-33(66)48(34(2)67)64-54(74)46-32-79-78-31-45(62-51(71)42(58)28-37-19-11-8-12-20-37)47(69)30-40(27-36-17-9-7-10-18-36)50(70)61-44(29-39-25-24-38-21-13-14-22-41(38)39)53(73)60-43(52(72)65-49(35(3)68)55(75)63-46)23-15-16-26-59-56(76)77-57(4,5)6;1-30(61)45(31(2)62)59-51(69)43-29-72-71-28-42(57-48(66)39(54)25-34-16-8-5-9-17-34)44(64)27-37(24-33-14-6-4-7-15-33)47(65)56-41(26-36-22-21-35-18-10-11-19-38(35)36)50(68)55-40(20-12-13-23-53)49(67)60-46(32(3)63)52(70)58-43/h7-14,17-22,25,33-35,40,42-46,48-49,66-68H,15-16,23-24,26-32,58H2,1-6H3,(H,59,76)(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,74)(H,65,72);4-11,14-19,22,30-32,37,39-43,45-46,61-63H,12-13,20-21,23-29,53-54H2,1-3H3,(H,55,68)(H,56,65)(H,57,66)(H,58,70)(H,59,69)(H,60,67)/t33-,34?,35-,40-,42-,43+,44-,45+,46+,48?,49+;30-,31?,32-,37-,39-,40+,41-,42+,43+,45?,46+/m11/s1
• InChIKey: HDRMGVPHRGULAS-NCVWXDQTSA-N
• XLogP: 3.53
• TPSA: 621.11 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 29
• Rotatable Bonds: 35
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2162.74
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	29

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 (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The IUPAC name of (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate (CID 158448503) is (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate.

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-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The canonical SMILES for (4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate is CC(O)C(NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O.CC(O)C(NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@H](CC2=CCc3ccccc32)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)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-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

The InChIKey is HDRMGVPHRGULAS-NCVWXDQTSA-N. The full InChI is InChI=1S/C57H78N8O12S2.C52H70N8O10S2/c1-33(66)48(34(2)67)64-54(74)46-32-79-78-31-45(62-51(71)42(58)28-37-19-11-8-12-20-37)47(69)30-40(27-36-17-9-7-10-18-36)50(70)61-44(29-39-25-24-38-21-13-14-22-41(38)39)53(73)60-43(52(72)65-49(35(3)68)55(75)63-46)23-15-16-26-59-56(76)77-57(4,5)6;1-30(61)45(31(2)62)59-51(69)43-29-72-71-28-42(57-48(66)39(54)25-34-16-8-5-9-17-34)44(64)27-37(24-33-14-6-4-7-15-33)47(65)56-41(26-36-22-21-35-18-10-11-19-38(35)36)50(68)55-40(20-12-13-23-53)49(67)60-46(32(3)63)52(70)58-43/h7-14,17-22,25,33-35,40,42-46,48-49,66-68H,15-16,23-24,26-32,58H2,1-6H3,(H,59,76)(H,60,73)(H,61,70)(H,62,71)(H,63,75)(H,64,74)(H,65,72);4-11,14-19,22,30-32,37,39-43,45-46,61-63H,12-13,20-21,23-29,53-54H2,1-3H3,(H,55,68)(H,56,65)(H,57,66)(H,58,70)(H,59,69)(H,60,67)/t33-,34?,35-,40-,42-,43+,44-,45+,46+,48?,49+;30-,31?,32-,37-,39-,40+,41-,42+,43+,45?,46+/m11/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-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate?

(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate has a molecular weight of 2162.74 g/mol, XLogP of 3.53, 35 rotatable bonds, 22 hydrogen bond donors, and 29 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-[(4R)-2,4-dihydroxypentan-3-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;tert-butyl N-[4-[(4R,7S,10S,13R,16R,19R)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-4-[[(4R)-2,4-dihydroxypentan-3-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-10-yl]butyl]carbamate is sourced from PubChem (CID 158448503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).