2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C44H57N15O10S — CID 155935490

IUPAC2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILES[3H]c1c(CNC(=O)CC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nnn1Cc1ccc(C(=O)NCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
InChIInChI=1S/C44H57N15O10S/c45-43(46)48-15-4-7-28-39(65)50-20-35(61)51-31(18-36(62)63)42(68)54-30(17-24-5-2-1-3-6-24)41(67)53-29(40(66)52-28)14-16-47-38(64)26-10-8-25(9-11-26)21-59-22-27(57-58-59)19-49-34(60)13-12-33-37-32(23-70-33)55-44(69)56-37/h1-3,5-6,8-11,22,28-33,37H,4,7,12-21,23H2,(H,47,64)(H,49,60)(H,50,65)(H,51,61)(H,52,66)(H,53,67)(H,54,68)(H,62,63)(H4,45,46,48)(H2,55,56,69)/t28-,29-,30+,31-,32-,33-,37-/m0/s1/i22T
InChIKeyFSIXZDQNFWOCOA-YSHJXLJISA-N
MW990.11 g/mol
LogP-3.15
Rot. Bonds19

About 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 155935490) has the molecular formula C44H57N15O10S and a molecular weight of 990.11 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
PubChem CID155935490
Molecular FormulaC44H57N15O10S
Molecular Weight990.11 g/mol
Exact Mass989.42
IUPAC Name2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
SMILES[3H]c1c(CNC(=O)CC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nnn1Cc1ccc(C(=O)NCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
InChIInChI=1S/C44H57N15O10S/c45-43(46)48-15-4-7-28-39(65)50-20-35(61)51-31(18-36(62)63)42(68)54-30(17-24-5-2-1-3-6-24)41(67)53-29(40(66)52-28)14-16-47-38(64)26-10-8-25(9-11-26)21-59-22-27(57-58-59)19-49-34(60)13-12-33-37-32(23-70-33)55-44(69)56-37/h1-3,5-6,8-11,22,28-33,37H,4,7,12-21,23H2,(H,47,64)(H,49,60)(H,50,65)(H,51,61)(H,52,66)(H,53,67)(H,54,68)(H,62,63)(H4,45,46,48)(H2,55,56,69)/t28-,29-,30+,31-,32-,33-,37-/m0/s1/i22T
InChIKeyFSIXZDQNFWOCOA-YSHJXLJISA-N
XLogP-3.15
TPSA377.24 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.11
LogP ≤ 5-3.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 155935490) is 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is [3H]c1c(CNC(=O)CC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nnn1Cc1ccc(C(=O)NCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1.
What is the InChIKey of 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
The InChIKey is FSIXZDQNFWOCOA-YSHJXLJISA-N. The full InChI is InChI=1S/C44H57N15O10S/c45-43(46)48-15-4-7-28-39(65)50-20-35(61)51-31(18-36(62)63)42(68)54-30(17-24-5-2-1-3-6-24)41(67)53-29(40(66)52-28)14-16-47-38(64)26-10-8-25(9-11-26)21-59-22-27(57-58-59)19-49-34(60)13-12-33-37-32(23-70-33)55-44(69)56-37/h1-3,5-6,8-11,22,28-33,37H,4,7,12-21,23H2,(H,47,64)(H,49,60)(H,50,65)(H,51,61)(H,52,66)(H,53,67)(H,54,68)(H,62,63)(H4,45,46,48)(H2,55,56,69)/t28-,29-,30+,31-,32-,33-,37-/m0/s1/i22T.
What are the key properties of 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?
2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 990.11 g/mol, XLogP of -3.15, 19 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,8S,11S)-8-[2-[[4-[[4-[[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoylamino]methyl]-5-tritiotriazol-1-yl]methyl]benzoyl]amino]ethyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 155935490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).