6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane

C139H268N8O18 — CID 159461943

IUPAC6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane
SMILESC.CCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCC)C(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)NC(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)NC(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C138H264N8O18.CH4/c1-9-17-25-33-41-49-57-65-73-84-106-139-128(147)98-117-146(118-99-129(148)140-107-85-74-66-58-50-42-34-26-18-10-2)127(97-83-88-110-145(115-104-134(153)163-123-93-79-71-63-55-47-39-31-23-15-7)116-105-135(154)164-124-94-80-72-64-56-48-40-32-24-16-8)137(156)141-125(95-81-86-108-143(111-100-130(149)159-119-89-75-67-59-51-43-35-27-19-11-3)112-101-131(150)160-120-90-76-68-60-52-44-36-28-20-12-4)136(155)142-126(138(157)158)96-82-87-109-144(113-102-132(151)161-121-91-77-69-61-53-45-37-29-21-13-5)114-103-133(152)162-122-92-78-70-62-54-46-38-30-22-14-6;/h125-127H,9-124H2,1-8H3,(H,139,147)(H,140,148)(H,141,156)(H,142,155)(H,157,158);1H4
InChIKeyLURUKLJDDXNBDR-UHFFFAOYSA-N
MW2339.71 g/mol
LogP34.74
Rot. Bonds133

About 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane

6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane (PubChem CID 159461943) has the molecular formula C139H268N8O18 and a molecular weight of 2339.71 g/mol. Its IUPAC name is 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane.

Molecular Properties

Compound Name6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane
PubChem CID159461943
Molecular FormulaC139H268N8O18
Molecular Weight2339.71 g/mol
Exact Mass2338.03
IUPAC Name6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane
SMILESC.CCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCC)C(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)NC(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)NC(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C138H264N8O18.CH4/c1-9-17-25-33-41-49-57-65-73-84-106-139-128(147)98-117-146(118-99-129(148)140-107-85-74-66-58-50-42-34-26-18-10-2)127(97-83-88-110-145(115-104-134(153)163-123-93-79-71-63-55-47-39-31-23-15-7)116-105-135(154)164-124-94-80-72-64-56-48-40-32-24-16-8)137(156)141-125(95-81-86-108-143(111-100-130(149)159-119-89-75-67-59-51-43-35-27-19-11-3)112-101-131(150)160-120-90-76-68-60-52-44-36-28-20-12-4)136(155)142-126(138(157)158)96-82-87-109-144(113-102-132(151)161-121-91-77-69-61-53-45-37-29-21-13-5)114-103-133(152)162-122-92-78-70-62-54-46-38-30-22-14-6;/h125-127H,9-124H2,1-8H3,(H,139,147)(H,140,148)(H,141,156)(H,142,155)(H,157,158);1H4
InChIKeyLURUKLJDDXNBDR-UHFFFAOYSA-N
XLogP34.74
TPSA324.46 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds133
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002339.71
LogP ≤ 534.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane 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

undecyl 3-[2-[3-[2-[[3-[2-[[2-(dodecylamino)-2-oxoethyl]-(2-hydroxytetradecyl)amino]ethylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoylamino]ethyl-tetradecylamino]propanoate
CID 168851315
8,12-bis[bis(3-dodecoxy-3-oxopropyl)amino]-2,5-bis[4-[bis(3-dodecoxy-3-oxopropyl)amino]butyl]-4,7-dioxododecanoic acid
CID 158528330
4-[[2-[2-[di(nonyl)amino]ethyl-nonylamino]acetyl]amino]butyl pentanoate
CID 137362794
8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
CID 174286558
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
N-(2-aminoethyl)-3-[[3-(2-aminoethylamino)-3-oxopropyl]-octylamino]propanamide
CID 101430189
3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 130238352
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate
CID 155782396
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397

Frequently Asked Questions

What is the IUPAC name of 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane?
The IUPAC name of 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane (CID 159461943) is 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane.
What is the SMILES notation for 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane?
The canonical SMILES for 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane is C.CCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCC)C(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)NC(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)NC(CCCCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane?
The InChIKey is LURUKLJDDXNBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H264N8O18.CH4/c1-9-17-25-33-41-49-57-65-73-84-106-139-128(147)98-117-146(118-99-129(148)140-107-85-74-66-58-50-42-34-26-18-10-2)127(97-83-88-110-145(115-104-134(153)163-123-93-79-71-63-55-47-39-31-23-15-7)116-105-135(154)164-124-94-80-72-64-56-48-40-32-24-16-8)137(156)141-125(95-81-86-108-143(111-100-130(149)159-119-89-75-67-59-51-43-35-27-19-11-3)112-101-131(150)160-120-90-76-68-60-52-44-36-28-20-12-4)136(155)142-126(138(157)158)96-82-87-109-144(113-102-132(151)161-121-91-77-69-61-53-45-37-29-21-13-5)114-103-133(152)162-122-92-78-70-62-54-46-38-30-22-14-6;/h125-127H,9-124H2,1-8H3,(H,139,147)(H,140,148)(H,141,156)(H,142,155)(H,157,158);1H4.
What are the key properties of 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane?
6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane has a molecular weight of 2339.71 g/mol, XLogP of 34.74, 133 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[[6-[bis(3-dodecoxy-3-oxopropyl)amino]-2-[bis[3-(dodecylamino)-3-oxopropyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane is sourced from PubChem (CID 159461943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).