2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium

C39H52CeN7O11S- — CID 163253749

About 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium

2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium (PubChem CID 163253749) has the molecular formula C39H52CeN7O11S- and a molecular weight of 967.07 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium
• PubChem CID: 163253749
• Molecular Formula: C39H52CeN7O11S-
• Molecular Weight: 967.07 g/mol
• Exact Mass: 966.25
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium
• SMILES: C=C(CCNC(=O)c1ccc(OC(=O)CCOCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)cc1)[C@@H]([C-]=O)NC.[Ce]
• InChI: InChI=1S/C39H52N7O11S.Ce/c1-27(33(26-47)40-2)11-13-41-38(55)29-5-9-32(10-6-29)57-37(54)12-19-56-20-14-42-39(58)43-30-7-3-28(4-8-30)21-31-22-45(24-35(50)51)16-15-44(23-34(48)49)17-18-46(31)25-36(52)53;/h3-10,31,33,40H,1,11-25H2,2H3,(H,41,55)(H,48,49)(H,50,51)(H,52,53)(H2,42,43,58);/q-1;/t31?,33-;/m1./s1
• InChIKey: YIWBHLVUEDOCNW-VHJPKHIQSA-N
• XLogP: 0.44
• TPSA: 239.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.07
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium (CID 163253749) is 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium is C=C(CCNC(=O)c1ccc(OC(=O)CCOCCNC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)cc1)[C@@H]([C-]=O)NC.[Ce].

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium?

The InChIKey is YIWBHLVUEDOCNW-VHJPKHIQSA-N. The full InChI is InChI=1S/C39H52N7O11S.Ce/c1-27(33(26-47)40-2)11-13-41-38(55)29-5-9-32(10-6-29)57-37(54)12-19-56-20-14-42-39(58)43-30-7-3-28(4-8-30)21-31-22-45(24-35(50)51)16-15-44(23-34(48)49)17-18-46(31)25-36(52)53;/h3-10,31,33,40H,1,11-25H2,2H3,(H,41,55)(H,48,49)(H,50,51)(H,52,53)(H2,42,43,58);/q-1;/t31?,33-;/m1./s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium?

2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium has a molecular weight of 967.07 g/mol, XLogP of 0.44, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-5-[[4-[2-[3-[4-[[(4S)-4-(methylamino)-3-methylidene-5-oxopentyl]carbamoyl]phenoxy]-3-oxopropoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid;cerium is sourced from PubChem (CID 163253749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).