2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide

C49H96BrN7O11S4 — CID 159793010

IUPAC2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide
SMILESBr.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(=O)CC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(NCCCS)CC1.NCC1(CC(=O)O)CCC(NCCCS)CC1.NCCCSSCCCN
InChIInChI=1S/C17H32N2O4S.C14H23NO5.C12H24N2O2S.C6H16N2S2.BrH/c1-16(2,3)23-15(22)19-12-17(11-14(20)21)7-5-13(6-8-17)18-9-4-10-24;1-13(2,3)20-12(19)15-9-14(8-11(17)18)6-4-10(16)5-7-14;13-9-12(8-11(15)16)4-2-10(3-5-12)14-6-1-7-17;7-3-1-5-9-10-6-2-4-8;/h13,18,24H,4-12H2,1-3H3,(H,19,22)(H,20,21);4-9H2,1-3H3,(H,15,19)(H,17,18);10,14,17H,1-9,13H2,(H,15,16);1-8H2;1H
InChIKeyXAUOJHPIMMIJSA-UHFFFAOYSA-N
MW1167.52 g/mol
LogP7.84
Rot. Bonds26

About 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide

2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide (PubChem CID 159793010) has the molecular formula C49H96BrN7O11S4 and a molecular weight of 1167.52 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide
PubChem CID159793010
Molecular FormulaC49H96BrN7O11S4
Molecular Weight1167.52 g/mol
Exact Mass1165.52
IUPAC Name2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide
SMILESBr.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(=O)CC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(NCCCS)CC1.NCC1(CC(=O)O)CCC(NCCCS)CC1.NCCCSSCCCN
InChIInChI=1S/C17H32N2O4S.C14H23NO5.C12H24N2O2S.C6H16N2S2.BrH/c1-16(2,3)23-15(22)19-12-17(11-14(20)21)7-5-13(6-8-17)18-9-4-10-24;1-13(2,3)20-12(19)15-9-14(8-11(17)18)6-4-10(16)5-7-14;13-9-12(8-11(15)16)4-2-10(3-5-12)14-6-1-7-17;7-3-1-5-9-10-6-2-4-8;/h13,18,24H,4-12H2,1-3H3,(H,19,22)(H,20,21);4-9H2,1-3H3,(H,15,19)(H,17,18);10,14,17H,1-9,13H2,(H,15,16);1-8H2;1H
InChIKeyXAUOJHPIMMIJSA-UHFFFAOYSA-N
XLogP7.84
TPSA307.75 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.52
LogP ≤ 57.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-sulfanylethylamino)cyclohexyl]acetic acid
CID 59780083
2-[4-amino-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid
CID 159190727
3-(3-aminopropyldisulfanyl)propan-1-amine;tert-butyl N-[[1-[2-[3-[3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propylsulfanylmethylsulfanyl]propylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 158293198
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-[4-(2-aminoethyl)-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(2-oxoethyl)cyclohexyl]acetic acid
CID 161119615
tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate
CID 79113684
2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 158321725
2-[1-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]cyclobutyl]acetic acid
CID 81163436
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-3-yl]acetic acid
CID 82379017
tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
CID 130986034
tert-butyl 2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetate;2-[1-[(2-sulfanylethylamino)methyl]cyclohexyl]acetic acid
CID 159848608
tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate
CID 177068003

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide?
The IUPAC name of 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide (CID 159793010) is 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide.
What is the SMILES notation for 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide?
The canonical SMILES for 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide is Br.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(=O)CC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC(NCCCS)CC1.NCC1(CC(=O)O)CCC(NCCCS)CC1.NCCCSSCCCN.
What is the InChIKey of 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide?
The InChIKey is XAUOJHPIMMIJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4S.C14H23NO5.C12H24N2O2S.C6H16N2S2.BrH/c1-16(2,3)23-15(22)19-12-17(11-14(20)21)7-5-13(6-8-17)18-9-4-10-24;1-13(2,3)20-12(19)15-9-14(8-11(17)18)6-4-10(16)5-7-14;13-9-12(8-11(15)16)4-2-10(3-5-12)14-6-1-7-17;7-3-1-5-9-10-6-2-4-8;/h13,18,24H,4-12H2,1-3H3,(H,19,22)(H,20,21);4-9H2,1-3H3,(H,15,19)(H,17,18);10,14,17H,1-9,13H2,(H,15,16);1-8H2;1H.
What are the key properties of 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide?
2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide has a molecular weight of 1167.52 g/mol, XLogP of 7.84, 26 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;3-(3-aminopropyldisulfanyl)propan-1-amine;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-oxocyclohexyl]acetic acid;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(3-sulfanylpropylamino)cyclohexyl]acetic acid;hydrobromide is sourced from PubChem (CID 159793010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).