N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate

C63H90N8O8-4 — CID 57371995

IUPACN-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
SMILESO=C([O-])N(CCCCCN1CCCN(CCCCCN(Cc2ccccc2)C(=O)[O-])CCCN(CCCCCN(Cc2ccccc2)C(=O)[O-])CCN(CCCCCN(Cc2ccccc2)C(=O)[O-])CCC1)Cc1ccccc1
InChIInChI=1S/C63H94N8O8/c72-60(73)68(52-56-28-9-1-10-29-56)46-21-5-17-36-64-40-25-41-65(37-18-6-22-47-69(61(74)75)53-57-30-11-2-12-31-57)43-27-45-67(39-20-8-24-49-71(63(78)79)55-59-34-15-4-16-35-59)51-50-66(44-26-42-64)38-19-7-23-48-70(62(76)77)54-58-32-13-3-14-33-58/h1-4,9-16,28-35H,5-8,17-27,36-55H2,(H,72,73)(H,74,75)(H,76,77)(H,78,79)/p-4
InChIKeyCTJMDRMQBBTPQT-UHFFFAOYSA-J
MW1087.46 g/mol
LogP6.44
Rot. Bonds32

About N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate

N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate (PubChem CID 57371995) has the molecular formula C63H90N8O8-4 and a molecular weight of 1087.46 g/mol. Its IUPAC name is N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate.

Molecular Properties

Compound NameN-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
PubChem CID57371995
Molecular FormulaC63H90N8O8-4
Molecular Weight1087.46 g/mol
Exact Mass1086.69
IUPAC NameN-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
SMILESO=C([O-])N(CCCCCN1CCCN(CCCCCN(Cc2ccccc2)C(=O)[O-])CCCN(CCCCCN(Cc2ccccc2)C(=O)[O-])CCN(CCCCCN(Cc2ccccc2)C(=O)[O-])CCC1)Cc1ccccc1
InChIInChI=1S/C63H94N8O8/c72-60(73)68(52-56-28-9-1-10-29-56)46-21-5-17-36-64-40-25-41-65(37-18-6-22-47-69(61(74)75)53-57-30-11-2-12-31-57)43-27-45-67(39-20-8-24-49-71(63(78)79)55-59-34-15-4-16-35-59)51-50-66(44-26-42-64)38-19-7-23-48-70(62(76)77)54-58-32-13-3-14-33-58/h1-4,9-16,28-35H,5-8,17-27,36-55H2,(H,72,73)(H,74,75)(H,76,77)(H,78,79)/p-4
InChIKeyCTJMDRMQBBTPQT-UHFFFAOYSA-J
XLogP6.44
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.46
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate 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

benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
CID 57372008
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
6-phenylhexan-1-ol;1-(6-phenylhexyl)piperidine
CID 23016534
benzyl N-heptyl-N-[2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]carbamate
CID 70962858
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 110670044
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate
CID 10644376
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
1,1-bis(naphthalen-2-ylmethyl)-3,3-bis(5-pyrrolidin-1-ylpentyl)guanidine
CID 57262817
benzyl-[4-(6-pyrrolidin-1-ylhexoxy)cyclohexyl]carbamic acid
CID 22567909

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate?
The IUPAC name of N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate (CID 57371995) is N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate.
What is the SMILES notation for N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate?
The canonical SMILES for N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate is O=C([O-])N(CCCCCN1CCCN(CCCCCN(Cc2ccccc2)C(=O)[O-])CCCN(CCCCCN(Cc2ccccc2)C(=O)[O-])CCN(CCCCCN(Cc2ccccc2)C(=O)[O-])CCC1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate?
The InChIKey is CTJMDRMQBBTPQT-UHFFFAOYSA-J. The full InChI is InChI=1S/C63H94N8O8/c72-60(73)68(52-56-28-9-1-10-29-56)46-21-5-17-36-64-40-25-41-65(37-18-6-22-47-69(61(74)75)53-57-30-11-2-12-31-57)43-27-45-67(39-20-8-24-49-71(63(78)79)55-59-34-15-4-16-35-59)51-50-66(44-26-42-64)38-19-7-23-48-70(62(76)77)54-58-32-13-3-14-33-58/h1-4,9-16,28-35H,5-8,17-27,36-55H2,(H,72,73)(H,74,75)(H,76,77)(H,78,79)/p-4.
What are the key properties of N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate?
N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate has a molecular weight of 1087.46 g/mol, XLogP of 6.44, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate is sourced from PubChem (CID 57371995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).