2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide

C41H94N18O2S2 — CID 162073533

IUPAC2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(/CCCNCCN(CCNC)CCN(CCCCCN(CCN)CCNC(=O)C(N)CCCN=C(N)N)CCNCCNC(=O)C(CCNC(N)N)NC)CCCSSCC
InChIInChI=1S/C41H94N18O2S2/c1-4-62-63-34-10-12-35(43)11-8-16-51-22-30-59(28-21-49-2)33-32-58(29-23-52-19-20-53-39(61)37(50-3)14-18-56-41(47)48)26-7-5-6-25-57(27-15-42)31-24-54-38(60)36(44)13-9-17-55-40(45)46/h36-37,41,43,49-52,56H,4-34,42,44,47-48H2,1-3H3,(H,53,61)(H,54,60)(H4,45,46,55)/b43-35-
InChIKeyZBGVBYOFPQXZJH-RVWHHWNLSA-N
MW935.46 g/mol
LogP-2.22
Rot. Bonds47

About 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide

2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 162073533) has the molecular formula C41H94N18O2S2 and a molecular weight of 935.46 g/mol. Its IUPAC name is 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID162073533
Molecular FormulaC41H94N18O2S2
Molecular Weight935.46 g/mol
Exact Mass934.72
IUPAC Name2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide
SMILES[H]/N=C(/CCCNCCN(CCNC)CCN(CCCCCN(CCN)CCNC(=O)C(N)CCCN=C(N)N)CCNCCNC(=O)C(CCNC(N)N)NC)CCCSSCC
InChIInChI=1S/C41H94N18O2S2/c1-4-62-63-34-10-12-35(43)11-8-16-51-22-30-59(28-21-49-2)33-32-58(29-23-52-19-20-53-39(61)37(50-3)14-18-56-41(47)48)26-7-5-6-25-57(27-15-42)31-24-54-38(60)36(44)13-9-17-55-40(45)46/h36-37,41,43,49-52,56H,4-34,42,44,47-48H2,1-3H3,(H,53,61)(H,54,60)(H4,45,46,55)/b43-35-
InChIKeyZBGVBYOFPQXZJH-RVWHHWNLSA-N
XLogP-2.22
TPSA320.40 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.46
LogP ≤ 5-2.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide 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

(2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide
CID 177396933
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
2-amino-N-[2-[2-(2-aminododecanoylamino)ethyl-(2-aminoethyl)amino]ethyl]dodecanamide
CID 146653798
(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[2-(dihexadecylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 25150051
N'-(4-aminobutyl)-N-(2-aminoethyl)-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(propylamino)ethyl]amino]ethyl]-N-propylpentane-1,5-diamine;2-amino-N-methylheptanamide
CID 162075325
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
N'-[[5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(methylamino)-6-oxohexyl]carbamoyl]-N-methyl-2-(methylamino)pentanediamide
CID 59435279
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 159788489
(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 142476227
(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 173101884
N'-[2-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 146523021

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide (CID 162073533) is 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide is [H]/N=C(/CCCNCCN(CCNC)CCN(CCCCCN(CCN)CCNC(=O)C(N)CCCN=C(N)N)CCNCCNC(=O)C(CCNC(N)N)NC)CCCSSCC.
What is the InChIKey of 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is ZBGVBYOFPQXZJH-RVWHHWNLSA-N. The full InChI is InChI=1S/C41H94N18O2S2/c1-4-62-63-34-10-12-35(43)11-8-16-51-22-30-59(28-21-49-2)33-32-58(29-23-52-19-20-53-39(61)37(50-3)14-18-56-41(47)48)26-7-5-6-25-57(27-15-42)31-24-54-38(60)36(44)13-9-17-55-40(45)46/h36-37,41,43,49-52,56H,4-34,42,44,47-48H2,1-3H3,(H,53,61)(H,54,60)(H4,45,46,55)/b43-35-.
What are the key properties of 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide?
2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 935.46 g/mol, XLogP of -2.22, 47 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-aminoethyl-[5-[2-[2-[[4-(diaminomethylamino)-2-(methylamino)butanoyl]amino]ethylamino]ethyl-[2-[2-[[7-(ethyldisulfanyl)-4-iminoheptyl]amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]pentyl]amino]ethyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 162073533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).