benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid

C55H78N8O8 — CID 57372008

IUPACbenzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
SMILESO=C(O)N(CCCN1CCCN(CCCN(Cc2ccccc2)C(=O)O)CCCN(CCCN(Cc2ccccc2)C(=O)O)CCN(CCCN(Cc2ccccc2)C(=O)O)CCC1)Cc1ccccc1
InChIInChI=1S/C55H78N8O8/c64-52(65)60(44-48-20-5-1-6-21-48)38-16-34-56-28-13-29-57(35-17-39-61(53(66)67)45-49-22-7-2-8-23-49)31-15-33-59(37-19-41-63(55(70)71)47-51-26-11-4-12-27-51)43-42-58(32-14-30-56)36-18-40-62(54(68)69)46-50-24-9-3-10-25-50/h1-12,20-27H,13-19,28-47H2,(H,64,65)(H,66,67)(H,68,69)(H,70,71)
InChIKeyBQVWWBKPBMAUME-UHFFFAOYSA-N
MW979.28 g/mol
LogP8.66
Rot. Bonds24

About benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid

benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid (PubChem CID 57372008) has the molecular formula C55H78N8O8 and a molecular weight of 979.28 g/mol. Its IUPAC name is benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
PubChem CID57372008
Molecular FormulaC55H78N8O8
Molecular Weight979.28 g/mol
Exact Mass978.59
IUPAC Namebenzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
SMILESO=C(O)N(CCCN1CCCN(CCCN(Cc2ccccc2)C(=O)O)CCCN(CCCN(Cc2ccccc2)C(=O)O)CCN(CCCN(Cc2ccccc2)C(=O)O)CCC1)Cc1ccccc1
InChIInChI=1S/C55H78N8O8/c64-52(65)60(44-48-20-5-1-6-21-48)38-16-34-56-28-13-29-57(35-17-39-61(53(66)67)45-49-22-7-2-8-23-49)31-15-33-59(37-19-41-63(55(70)71)47-51-26-11-4-12-27-51)43-42-58(32-14-30-56)36-18-40-62(54(68)69)46-50-24-9-3-10-25-50/h1-12,20-27H,13-19,28-47H2,(H,64,65)(H,66,67)(H,68,69)(H,70,71)
InChIKeyBQVWWBKPBMAUME-UHFFFAOYSA-N
XLogP8.66
TPSA175.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.28
LogP ≤ 58.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-N-[5-[1,4,12-tris[5-[benzyl(carboxylato)amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
CID 57371995
benzyl-[3-(1,3-dioxoisoindol-2-yl)propyl]carbamic acid
CID 57370580
benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 11103740
N'-benzyl-N'-(3-pyrrolidin-1-ylpropyl)propane-1,3-diamine
CID 107367822
N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 110670044
1-benzyl-3-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3249090
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
N-(3-aminopropyl)-N-benzylazepane-1-carboxamide
CID 107366335
N-[(4-tert-butylphenyl)methyl]-2-phenyl-N-(2-piperidin-1-ylethyl)acetamide
CID 42697562
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 118585042

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid?
The IUPAC name of benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid (CID 57372008) is benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid.
What is the SMILES notation for benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid?
The canonical SMILES for benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid is O=C(O)N(CCCN1CCCN(CCCN(Cc2ccccc2)C(=O)O)CCCN(CCCN(Cc2ccccc2)C(=O)O)CCN(CCCN(Cc2ccccc2)C(=O)O)CCC1)Cc1ccccc1.
What is the InChIKey of benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid?
The InChIKey is BQVWWBKPBMAUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H78N8O8/c64-52(65)60(44-48-20-5-1-6-21-48)38-16-34-56-28-13-29-57(35-17-39-61(53(66)67)45-49-22-7-2-8-23-49)31-15-33-59(37-19-41-63(55(70)71)47-51-26-11-4-12-27-51)43-42-58(32-14-30-56)36-18-40-62(54(68)69)46-50-24-9-3-10-25-50/h1-12,20-27H,13-19,28-47H2,(H,64,65)(H,66,67)(H,68,69)(H,70,71).
What are the key properties of benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid?
benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid has a molecular weight of 979.28 g/mol, XLogP of 8.66, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid is sourced from PubChem (CID 57372008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).