ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid

C155H189N9O10S9 — CID 159470895

IUPACethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid
SMILESCC(N)(N)N.O=C(CCCCCS)CC(NC(=O)CCCCCS)(NC(=O)CCCCCS)NC(=O)CCCCCS.O=C(CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(NC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C102H105N3O4S4.C26H49N3O4S4.C25H26O2S.C2H9N3/c106-94(73-41-13-45-77-110-99(82-49-17-1-18-50-82,83-51-19-2-20-52-83)84-53-21-3-22-54-84)81-98(103-95(107)74-42-14-46-78-111-100(85-55-23-4-24-56-85,86-57-25-5-26-58-86)87-59-27-6-28-60-87,104-96(108)75-43-15-47-79-112-101(88-61-29-7-30-62-88,89-63-31-8-32-64-89)90-65-33-9-34-66-90)105-97(109)76-44-16-48-80-113-102(91-67-35-10-36-68-91,92-69-37-11-38-70-92)93-71-39-12-40-72-93;30-22(13-5-1-9-17-34)21-26(27-23(31)14-6-2-10-18-35,28-24(32)15-7-3-11-19-36)29-25(33)16-8-4-12-20-37;26-24(27)19-11-4-12-20-28-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;1-2(3,4)5/h1-12,17-40,49-72H,13-16,41-48,73-81H2,(H,103,107)(H,104,108)(H,105,109);34-37H,1-21H2,(H,27,31)(H,28,32)(H,29,33);1-3,5-10,13-18H,4,11-12,19-20H2,(H,26,27);3-5H2,1H3
InChIKeyLVUCRKOTANZEGH-UHFFFAOYSA-N
MW2626.87 g/mol
LogP33.89
Rot. Bonds80

About ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid

ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid (PubChem CID 159470895) has the molecular formula C155H189N9O10S9 and a molecular weight of 2626.87 g/mol. Its IUPAC name is ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid.

Molecular Properties

Compound Nameethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid
PubChem CID159470895
Molecular FormulaC155H189N9O10S9
Molecular Weight2626.87 g/mol
Exact Mass2624.20
IUPAC Nameethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid
SMILESCC(N)(N)N.O=C(CCCCCS)CC(NC(=O)CCCCCS)(NC(=O)CCCCCS)NC(=O)CCCCCS.O=C(CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(NC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C102H105N3O4S4.C26H49N3O4S4.C25H26O2S.C2H9N3/c106-94(73-41-13-45-77-110-99(82-49-17-1-18-50-82,83-51-19-2-20-52-83)84-53-21-3-22-54-84)81-98(103-95(107)74-42-14-46-78-111-100(85-55-23-4-24-56-85,86-57-25-5-26-58-86)87-59-27-6-28-60-87,104-96(108)75-43-15-47-79-112-101(88-61-29-7-30-62-88,89-63-31-8-32-64-89)90-65-33-9-34-66-90)105-97(109)76-44-16-48-80-113-102(91-67-35-10-36-68-91,92-69-37-11-38-70-92)93-71-39-12-40-72-93;30-22(13-5-1-9-17-34)21-26(27-23(31)14-6-2-10-18-35,28-24(32)15-7-3-11-19-36)29-25(33)16-8-4-12-20-37;26-24(27)19-11-4-12-20-28-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;1-2(3,4)5/h1-12,17-40,49-72H,13-16,41-48,73-81H2,(H,103,107)(H,104,108)(H,105,109);34-37H,1-21H2,(H,27,31)(H,28,32)(H,29,33);1-3,5-10,13-18H,4,11-12,19-20H2,(H,26,27);3-5H2,1H3
InChIKeyLVUCRKOTANZEGH-UHFFFAOYSA-N
XLogP33.89
TPSA324.10 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds80
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002626.87
LogP ≤ 533.89
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic 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

1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
CID 118906869
9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one
CID 58166020
2-[2-[2-[2-[[4-[11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoylamino]-2,4-dimethylpentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
CID 142098646
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
2-[2-(2-aminoethoxy)ethoxy]ethanamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;N-(5-aminopentyl)-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;N-(3-aminopropyl)-11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanamide;11-[(4-methoxyphenyl)-diphenylmethyl]sulfanylundecanoic acid;pentane-1,5-diamine;propane-1,3-diamine
CID 162150287
5-tritylsulfanylpentan-1-amine
CID 71533766
2-tritylsulfanylethanethiol
CID 59035458
N-(1-amino-2-phenylpropan-2-yl)heptanamide
CID 105060397
oxolane;N-prop-2-ynyl-5-(3-tritylsulfanylpropanoylamino)pentanamide;5-(3-tritylsulfanylpropanoylamino)pentanoic acid
CID 157364672
N-phenyl-10-sulfanyldecanamide
CID 89127946
N-phenyl-9-sulfanylnonanamide
CID 89127947

Frequently Asked Questions

What is the IUPAC name of ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid?
The IUPAC name of ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid (CID 159470895) is ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid.
What is the SMILES notation for ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid?
The canonical SMILES for ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid is CC(N)(N)N.O=C(CCCCCS)CC(NC(=O)CCCCCS)(NC(=O)CCCCCS)NC(=O)CCCCCS.O=C(CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(NC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid?
The InChIKey is LVUCRKOTANZEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H105N3O4S4.C26H49N3O4S4.C25H26O2S.C2H9N3/c106-94(73-41-13-45-77-110-99(82-49-17-1-18-50-82,83-51-19-2-20-52-83)84-53-21-3-22-54-84)81-98(103-95(107)74-42-14-46-78-111-100(85-55-23-4-24-56-85,86-57-25-5-26-58-86)87-59-27-6-28-60-87,104-96(108)75-43-15-47-79-112-101(88-61-29-7-30-62-88,89-63-31-8-32-64-89)90-65-33-9-34-66-90)105-97(109)76-44-16-48-80-113-102(91-67-35-10-36-68-91,92-69-37-11-38-70-92)93-71-39-12-40-72-93;30-22(13-5-1-9-17-34)21-26(27-23(31)14-6-2-10-18-35,28-24(32)15-7-3-11-19-36)29-25(33)16-8-4-12-20-37;26-24(27)19-11-4-12-20-28-25(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;1-2(3,4)5/h1-12,17-40,49-72H,13-16,41-48,73-81H2,(H,103,107)(H,104,108)(H,105,109);34-37H,1-21H2,(H,27,31)(H,28,32)(H,29,33);1-3,5-10,13-18H,4,11-12,19-20H2,(H,26,27);3-5H2,1H3.
What are the key properties of ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid?
ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid has a molecular weight of 2626.87 g/mol, XLogP of 33.89, 80 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid is sourced from PubChem (CID 159470895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).