4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid

C57H80N10O18S2 — CID 89370734

About 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid

4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid (PubChem CID 89370734) has the molecular formula C57H80N10O18S2 and a molecular weight of 1257.45 g/mol. Its IUPAC name is 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid
• PubChem CID: 89370734
• Molecular Formula: C57H80N10O18S2
• Molecular Weight: 1257.45 g/mol
• Exact Mass: 1256.51
• IUPAC Name: 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid
• SMILES: CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(Cc1ccc(NC(=O)c2cc(N=C=S)cc(C(=O)NCCCOCCOCCOCCCNC(=O)C(CC(=O)O)NC(=O)CCCCC3SCC4NC(=O)NC43)c2)cc1)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C57H80N10O18S2/c1-65(30-49(71)72)44-8-2-3-9-45(44)67(33-52(77)78)29-41(66(31-50(73)74)32-51(75)76)24-36-12-14-39(15-13-36)61-55(80)38-25-37(26-40(27-38)60-35-86)54(79)58-16-6-18-83-20-22-85-23-21-84-19-7-17-59-56(81)42(28-48(69)70)62-47(68)11-5-4-10-46-53-43(34-87-46)63-57(82)64-53/h12-15,25-27,41-46,53H,2-11,16-24,28-34H2,1H3,(H,58,79)(H,59,81)(H,61,80)(H,62,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,63,64,82)
• InChIKey: NZGNYOONZQCMIP-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 393.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 42
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.45
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The IUPAC name of 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid (CID 89370734) is 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid.

What is the SMILES notation for 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The canonical SMILES for 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid is CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(Cc1ccc(NC(=O)c2cc(N=C=S)cc(C(=O)NCCCOCCOCCOCCCNC(=O)C(CC(=O)O)NC(=O)CCCCC3SCC4NC(=O)NC43)c2)cc1)N(CC(=O)O)CC(=O)O.

What is the InChIKey of 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The InChIKey is NZGNYOONZQCMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H80N10O18S2/c1-65(30-49(71)72)44-8-2-3-9-45(44)67(33-52(77)78)29-41(66(31-50(73)74)32-51(75)76)24-36-12-14-39(15-13-36)61-55(80)38-25-37(26-40(27-38)60-35-86)54(79)58-16-6-18-83-20-22-85-23-21-84-19-7-17-59-56(81)42(28-48(69)70)62-47(68)11-5-4-10-46-53-43(34-87-46)63-57(82)64-53/h12-15,25-27,41-46,53H,2-11,16-24,28-34H2,1H3,(H,58,79)(H,59,81)(H,61,80)(H,62,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,63,64,82).

What are the key properties of 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid has a molecular weight of 1257.45 g/mol, XLogP of 2.13, 42 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[3-[[3-[[4-[2-[bis(carboxymethyl)amino]-3-[carboxymethyl-[2-[carboxymethyl(methyl)amino]cyclohexyl]amino]propyl]phenyl]carbamoyl]-5-isothiocyanatobenzoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxo-3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 89370734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).