2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid

C57H80N10O18S2 — CID 58835800

IUPAC2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid
SMILESCN(CC(=O)NCCCOCCOCCOCCCNC(=O)c1cc(N=C=S)cc(C(=O)Nc2ccc(CC(CN(CC(=O)O)C3CCCCC3N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)c1)C(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C57H80N10O18S2/c1-64(48(69)11-5-4-10-46-54-43(35-87-46)62-57(82)63-54)29-47(68)58-16-6-18-83-20-22-85-23-21-84-19-7-17-59-55(80)38-25-39(27-41(26-38)60-36-86)56(81)61-40-14-12-37(13-15-40)24-42(65(30-49(70)71)31-50(72)73)28-66(32-51(74)75)44-8-2-3-9-45(44)67(33-52(76)77)34-53(78)79/h12-15,25-27,42-46,54H,2-11,16-24,28-35H2,1H3,(H,58,68)(H,59,80)(H,61,81)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,62,63,82)
InChIKeyCMTODNWLKZBCLZ-UHFFFAOYSA-N
MW1257.45 g/mol
LogP2.08
Rot. Bonds42

About 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid (PubChem CID 58835800) has the molecular formula C57H80N10O18S2 and a molecular weight of 1257.45 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid
PubChem CID58835800
Molecular FormulaC57H80N10O18S2
Molecular Weight1257.45 g/mol
Exact Mass1256.51
IUPAC Name2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid
SMILESCN(CC(=O)NCCCOCCOCCOCCCNC(=O)c1cc(N=C=S)cc(C(=O)Nc2ccc(CC(CN(CC(=O)O)C3CCCCC3N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)c1)C(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C57H80N10O18S2/c1-64(48(69)11-5-4-10-46-54-43(35-87-46)62-57(82)63-54)29-47(68)58-16-6-18-83-20-22-85-23-21-84-19-7-17-59-55(80)38-25-39(27-41(26-38)60-36-86)56(81)61-40-14-12-37(13-15-40)24-42(65(30-49(70)71)31-50(72)73)28-66(32-51(74)75)44-8-2-3-9-45(44)67(33-52(76)77)34-53(78)79/h12-15,25-27,42-46,54H,2-11,16-24,28-35H2,1H3,(H,58,68)(H,59,80)(H,61,81)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,62,63,82)
InChIKeyCMTODNWLKZBCLZ-UHFFFAOYSA-N
XLogP2.08
TPSA385.01 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.45
LogP ≤ 52.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid (CID 58835800) is 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid is CN(CC(=O)NCCCOCCOCCOCCCNC(=O)c1cc(N=C=S)cc(C(=O)Nc2ccc(CC(CN(CC(=O)O)C3CCCCC3N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc2)c1)C(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid?
The InChIKey is CMTODNWLKZBCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H80N10O18S2/c1-64(48(69)11-5-4-10-46-54-43(35-87-46)62-57(82)63-54)29-47(68)58-16-6-18-83-20-22-85-23-21-84-19-7-17-59-55(80)38-25-39(27-41(26-38)60-36-86)56(81)61-40-14-12-37(13-15-40)24-42(65(30-49(70)71)31-50(72)73)28-66(32-51(74)75)44-8-2-3-9-45(44)67(33-52(76)77)34-53(78)79/h12-15,25-27,42-46,54H,2-11,16-24,28-35H2,1H3,(H,58,68)(H,59,80)(H,61,81)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,62,63,82).
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid has a molecular weight of 1257.45 g/mol, XLogP of 2.08, 42 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-[4-[[3-isothiocyanato-5-[3-[2-[2-[3-[[2-[methyl-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]benzoyl]amino]phenyl]propyl]amino]acetic acid is sourced from PubChem (CID 58835800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).