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

C55H105N7O10S4 — CID 158293198

IUPAC3-(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
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)NCCCSCSCCCNC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)CCCCC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1.NCCCSSCCCN
InChIInChI=1S/C35H64N4O6S2.C14H25NO4.C6H16N2S2/c1-32(2,3)44-30(42)38-25-34(15-9-7-10-16-34)23-28(40)36-19-13-21-46-27-47-22-14-20-37-29(41)24-35(17-11-8-12-18-35)26-39-31(43)45-33(4,5)6;1-13(2,3)19-12(18)15-10-14(9-11(16)17)7-5-4-6-8-14;7-3-1-5-9-10-6-2-4-8/h7-27H2,1-6H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43);4-10H2,1-3H3,(H,15,18)(H,16,17);1-8H2
InChIKeyGLPFLXWHYLAJGV-UHFFFAOYSA-N
MW1152.75 g/mol
LogP11.16
Rot. Bonds29

About 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

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 (PubChem CID 158293198) has the molecular formula C55H105N7O10S4 and a molecular weight of 1152.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158293198
Molecular FormulaC55H105N7O10S4
Molecular Weight1152.75 g/mol
Exact Mass1151.68
IUPAC Name3-(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
SMILESCC(C)(C)OC(=O)NCC1(CC(=O)NCCCSCSCCCNC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)CCCCC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1.NCCCSSCCCN
InChIInChI=1S/C35H64N4O6S2.C14H25NO4.C6H16N2S2/c1-32(2,3)44-30(42)38-25-34(15-9-7-10-16-34)23-28(40)36-19-13-21-46-27-47-22-14-20-37-29(41)24-35(17-11-8-12-18-35)26-39-31(43)45-33(4,5)6;1-13(2,3)19-12(18)15-10-14(9-11(16)17)7-5-4-6-8-14;7-3-1-5-9-10-6-2-4-8/h7-27H2,1-6H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43);4-10H2,1-3H3,(H,15,18)(H,16,17);1-8H2
InChIKeyGLPFLXWHYLAJGV-UHFFFAOYSA-N
XLogP11.16
TPSA262.53 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001152.75
LogP ≤ 511.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 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-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 158321725
tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 140664747
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-[1-[2-(2-aminoethylamino)-2-oxoethyl]cyclohexyl]acetic acid
CID 60941419
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
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-3-yl]acetic acid
CID 82379017
2-[1-(aminomethyl)cyclohexyl]-N-(3-aminopropyl)acetamide
CID 104677967
2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91438858
2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide
CID 59780090
2-[1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 63959204
2-[1-[2-[(5-amino-5-oxopentyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 106234667
2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-methylpentan-2-ylsulfanyl)propyl]acetamide
CID 155427786

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC1(CC(=O)NCCCSCSCCCNC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)CCCCC1.CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1.NCCCSSCCCN.
What is the InChIKey of 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?
The InChIKey is GLPFLXWHYLAJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N4O6S2.C14H25NO4.C6H16N2S2/c1-32(2,3)44-30(42)38-25-34(15-9-7-10-16-34)23-28(40)36-19-13-21-46-27-47-22-14-20-37-29(41)24-35(17-11-8-12-18-35)26-39-31(43)45-33(4,5)6;1-13(2,3)19-12(18)15-10-14(9-11(16)17)7-5-4-6-8-14;7-3-1-5-9-10-6-2-4-8/h7-27H2,1-6H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43);4-10H2,1-3H3,(H,15,18)(H,16,17);1-8H2.
What are the key properties of 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?
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 has a molecular weight of 1152.75 g/mol, XLogP of 11.16, 29 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158293198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).