2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C34H47N11O5S — CID 122698152

IUPAC2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCc1nnc(-c2ccc(CNC(=O)C(N)CCCCNC(=S)Nc3ccc(CN4CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)cc2)nn1
InChIInChI=1S/C34H47N11O5S/c1-24-39-41-32(42-40-24)27-9-5-25(6-10-27)20-37-33(50)29(35)4-2-3-13-36-34(51)38-28-11-7-26(8-12-28)21-43-14-16-44(22-30(46)47)18-19-45(17-15-43)23-31(48)49/h5-12,29H,2-4,13-23,35H2,1H3,(H,37,50)(H,46,47)(H,48,49)(H2,36,38,51)
InChIKeyKXJZJDCNFIPZKA-UHFFFAOYSA-N
MW721.89 g/mol
LogP0.93
Rot. Bonds16

About 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 122698152) has the molecular formula C34H47N11O5S and a molecular weight of 721.89 g/mol. Its IUPAC name is 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID122698152
Molecular FormulaC34H47N11O5S
Molecular Weight721.89 g/mol
Exact Mass721.35
IUPAC Name2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCc1nnc(-c2ccc(CNC(=O)C(N)CCCCNC(=S)Nc3ccc(CN4CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)cc2)nn1
InChIInChI=1S/C34H47N11O5S/c1-24-39-41-32(42-40-24)27-9-5-25(6-10-27)20-37-33(50)29(35)4-2-3-13-36-34(51)38-28-11-7-26(8-12-28)21-43-14-16-44(22-30(46)47)18-19-45(17-15-43)23-31(48)49/h5-12,29H,2-4,13-23,35H2,1H3,(H,37,50)(H,46,47)(H,48,49)(H2,36,38,51)
InChIKeyKXJZJDCNFIPZKA-UHFFFAOYSA-N
XLogP0.93
TPSA215.06 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757894
2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10418413
2-methyl-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 139307179
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
(2S)-2-amino-4-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pentanamide
CID 119901452
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640070
2-[4-(carboxymethyl)-10-ethyl-7-[2-[[4-(5-methylheptylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639408
(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119836236
[4-[[[(2S)-2-amino-4-methylsulfonylbutanoyl]amino]methyl]phenyl]carbamic acid
CID 146417937
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2-[4-[[4-(tert-butylamino)phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 166005439
2-amino-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119845072

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 122698152) is 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is Cc1nnc(-c2ccc(CNC(=O)C(N)CCCCNC(=S)Nc3ccc(CN4CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc3)cc2)nn1.
What is the InChIKey of 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is KXJZJDCNFIPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N11O5S/c1-24-39-41-32(42-40-24)27-9-5-25(6-10-27)20-37-33(50)29(35)4-2-3-13-36-34(51)38-28-11-7-26(8-12-28)21-43-14-16-44(22-30(46)47)18-19-45(17-15-43)23-31(48)49/h5-12,29H,2-4,13-23,35H2,1H3,(H,37,50)(H,46,47)(H,48,49)(H2,36,38,51).
What are the key properties of 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 721.89 g/mol, XLogP of 0.93, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[5-amino-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]carbamothioylamino]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 122698152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).