5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

C42H64N12O14 — CID 102486241

About 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid

5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (PubChem CID 102486241) has the molecular formula C42H64N12O14 and a molecular weight of 961.04 g/mol. Its IUPAC name is 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
• PubChem CID: 102486241
• Molecular Formula: C42H64N12O14
• Molecular Weight: 961.04 g/mol
• Exact Mass: 960.47
• IUPAC Name: 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C42H64N12O14/c43-42(44)46-14-6-10-27-37(63)47-23-33(56)48-30(22-34(57)58)40(66)51-29(21-26-7-2-1-3-8-26)39(65)50-28(38(64)49-27)9-4-5-13-45-32(55)12-11-31(41(67)68)54-19-17-52(24-35(59)60)15-16-53(18-20-54)25-36(61)62/h1-3,7-8,27-31H,4-6,9-25H2,(H,45,55)(H,47,63)(H,48,56)(H,49,64)(H,50,65)(H,51,66)(H,57,58)(H,59,60)(H,61,62)(H,67,68)(H4,43,44,46)/t27-,28-,29+,30-,31?/m0/s1
• InChIKey: NRPCBYZZKTZCKW-SJXZDAAPSA-N
• XLogP: -4.56
• TPSA: 397.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.04
LogP ≤ 5	-4.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid (CID 102486241) is 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

The InChIKey is NRPCBYZZKTZCKW-SJXZDAAPSA-N. The full InChI is InChI=1S/C42H64N12O14/c43-42(44)46-14-6-10-27-37(63)47-23-33(56)48-30(22-34(57)58)40(66)51-29(21-26-7-2-1-3-8-26)39(65)50-28(38(64)49-27)9-4-5-13-45-32(55)12-11-31(41(67)68)54-19-17-52(24-35(59)60)15-16-53(18-20-54)25-36(61)62/h1-3,7-8,27-31H,4-6,9-25H2,(H,45,55)(H,47,63)(H,48,56)(H,49,64)(H,50,65)(H,51,66)(H,57,58)(H,59,60)(H,61,62)(H,67,68)(H4,43,44,46)/t27-,28-,29+,30-,31?/m0/s1.

What are the key properties of 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid?

5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid has a molecular weight of 961.04 g/mol, XLogP of -4.56, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 102486241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).