[4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride

C35H58Cl2N4O5S — CID 70132142

IUPAC[4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride
SMILESCC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(NC(=O)C(N)CCCCN)cc2C(C)C)c(C(C)C)c1.Cl.Cl
InChIInChI=1S/C35H56N4O5S.2ClH/c1-20(2)25-15-27(21(3)4)31(28(16-25)22(5)6)19-33(40)39-45(42,43)44-34-29(23(7)8)17-26(18-30(34)24(9)10)38-35(41)32(37)13-11-12-14-36;;/h15-18,20-24,32H,11-14,19,36-37H2,1-10H3,(H,38,41)(H,39,40);2*1H
InChIKeyJJWTUKOUHKXLCQ-UHFFFAOYSA-N
MW717.84 g/mol
LogP7.52
Rot. Bonds16

About [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride

[4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride (PubChem CID 70132142) has the molecular formula C35H58Cl2N4O5S and a molecular weight of 717.84 g/mol. Its IUPAC name is [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride.

Molecular Properties

Compound Name[4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride
PubChem CID70132142
Molecular FormulaC35H58Cl2N4O5S
Molecular Weight717.84 g/mol
Exact Mass716.35
IUPAC Name[4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride
SMILESCC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(NC(=O)C(N)CCCCN)cc2C(C)C)c(C(C)C)c1.Cl.Cl
InChIInChI=1S/C35H56N4O5S.2ClH/c1-20(2)25-15-27(21(3)4)31(28(16-25)22(5)6)19-33(40)39-45(42,43)44-34-29(23(7)8)17-26(18-30(34)24(9)10)38-35(41)32(37)13-11-12-14-36;;/h15-18,20-24,32H,11-14,19,36-37H2,1-10H3,(H,38,41)(H,39,40);2*1H
InChIKeyJJWTUKOUHKXLCQ-UHFFFAOYSA-N
XLogP7.52
TPSA153.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.84
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate
CID 174454412
[4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-2,6-di(propan-2-yl)phenyl] sulfamate
CID 174439734
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
CID 70974540
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
(2S)-2,6-diamino-N-[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 71771494
2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 171326285
2,6-diamino-N-methylhexanamide;ethane
CID 142474602
2-[5-(2,5-diaminopentanoylamino)-2-methoxyanilino]acetic acid
CID 123852911
(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide
CID 25107498
6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
CID 101053505
2-amino-N-(3,5-difluoro-4-methoxyphenyl)pentanamide;hydrochloride
CID 119290625

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride?
The IUPAC name of [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride (CID 70132142) is [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride.
What is the SMILES notation for [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride?
The canonical SMILES for [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride is CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(NC(=O)C(N)CCCCN)cc2C(C)C)c(C(C)C)c1.Cl.Cl.
What is the InChIKey of [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride?
The InChIKey is JJWTUKOUHKXLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N4O5S.2ClH/c1-20(2)25-15-27(21(3)4)31(28(16-25)22(5)6)19-33(40)39-45(42,43)44-34-29(23(7)8)17-26(18-30(34)24(9)10)38-35(41)32(37)13-11-12-14-36;;/h15-18,20-24,32H,11-14,19,36-37H2,1-10H3,(H,38,41)(H,39,40);2*1H.
What are the key properties of [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride?
[4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride has a molecular weight of 717.84 g/mol, XLogP of 7.52, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diaminohexanoylamino)-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate;dihydrochloride is sourced from PubChem (CID 70132142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).