3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid

About 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid

3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid (PubChem CID 160573088) has the molecular formula C51H62N10O11S2 and a molecular weight of 1055.25 g/mol. Its IUPAC name is 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid.

Molecular Properties

Compound Name	3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid
PubChem CID	160573088
Molecular Formula	C51H62N10O11S2
Molecular Weight	1055.25 g/mol
Exact Mass	1054.40
IUPAC Name	3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid
SMILES	CC(=O)[C@@H]1CSSC[C@H](N2C(=O)CNC2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CCc3ccccc32)C(=O)C1
InChI	InChI=1S/C51H62N10O11S2/c1-29(62)35-23-44(65)40(20-32-14-13-31-10-5-6-12-37(31)32)60-47(69)33(11-7-17-55-50(52)53)21-43(64)39(18-30-8-3-2-4-9-30)59-48(70)34(19-36-24-54-28-57-36)22-42(63)38(15-16-46(67)68)58-49(71)41(27-74-73-26-35)61-45(66)25-56-51(61)72/h2-6,8-10,12,14,24,28,33-35,38-41H,7,11,13,15-23,25-27H2,1H3,(H,54,57)(H,56,72)(H,58,71)(H,59,70)(H,60,69)(H,67,68)(H4,52,53,55)/t33-,34-,35+,38+,39-,40+,41+/m1/s1
InChIKey	PSKUTJJBVMCTQP-DOVMXZQTSA-N
XLogP	2.23
TPSA	335.37 Å²
H-Bond Donors	8
H-Bond Acceptors	14
Rotatable Bonds	15
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.25
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid?

The IUPAC name of 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid (CID 160573088) is 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid?

The canonical SMILES for 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid is CC(=O)[C@@H]1CSSC[C@H](N2C(=O)CNC2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CCc3ccccc32)C(=O)C1.

What is the InChIKey of 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid?

The InChIKey is PSKUTJJBVMCTQP-DOVMXZQTSA-N. The full InChI is InChI=1S/C51H62N10O11S2/c1-29(62)35-23-44(65)40(20-32-14-13-31-10-5-6-12-37(31)32)60-47(69)33(11-7-17-55-50(52)53)21-43(64)39(18-30-8-3-2-4-9-30)59-48(70)34(19-36-24-54-28-57-36)22-42(63)38(15-16-46(67)68)58-49(71)41(27-74-73-26-35)61-45(66)25-56-51(61)72/h2-6,8-10,12,14,24,28,33-35,38-41H,7,11,13,15-23,25-27H2,1H3,(H,54,57)(H,56,72)(H,58,71)(H,59,70)(H,60,69)(H,67,68)(H4,52,53,55)/t33-,34-,35+,38+,39-,40+,41+/m1/s1.

What are the key properties of 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid?

Where does this data come from?

All data for 3-[(4R,7S,10R,13R,16R,19S,22R)-22-acetyl-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-4-(2,5-dioxoimidazolidin-1-yl)-10-(1H-imidazol-5-ylmethyl)-19-(3H-inden-1-ylmethyl)-5,8,11,14,17,20-hexaoxo-1,2-dithia-6,12,18-triazacyclotricos-7-yl]propanoic acid is sourced from PubChem (CID 160573088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).