N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide

C41H85N5O2 — CID 123400974

IUPACN-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(CCNC(N)NC)NC(=O)CCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C41H85N5O2/c1-5-7-9-11-13-14-15-16-17-18-19-22-26-30-35-44-40(48)38(34-36-45-41(42)43-4)46-39(47)33-29-25-21-20-24-28-32-37(3)31-27-23-12-10-8-6-2/h37-38,41,43,45H,5-36,42H2,1-4H3,(H,44,48)(H,46,47)
InChIKeySPRLEASVPGKOCZ-UHFFFAOYSA-N
MW680.16 g/mol
LogP10.02
Rot. Bonds38

About N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide

N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide (PubChem CID 123400974) has the molecular formula C41H85N5O2 and a molecular weight of 680.16 g/mol. Its IUPAC name is N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide.

Molecular Properties

Compound NameN-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide
PubChem CID123400974
Molecular FormulaC41H85N5O2
Molecular Weight680.16 g/mol
Exact Mass679.67
IUPAC NameN-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C(CCNC(N)NC)NC(=O)CCCCCCCCC(C)CCCCCCCC
InChIInChI=1S/C41H85N5O2/c1-5-7-9-11-13-14-15-16-17-18-19-22-26-30-35-44-40(48)38(34-36-45-41(42)43-4)46-39(47)33-29-25-21-20-24-28-32-37(3)31-27-23-12-10-8-6-2/h37-38,41,43,45H,5-36,42H2,1-4H3,(H,44,48)(H,46,47)
InChIKeySPRLEASVPGKOCZ-UHFFFAOYSA-N
XLogP10.02
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.16
LogP ≤ 510.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)propylamino)-3-cyclohexyl-1-oxopropan-2-yl)butyramide
CID 52941697
(3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 118725165
(3S,4S)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 118725166
(3S,6S)-6-(3-aminopropyl)-13-(7-methylnonyl)-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 484985
(3s,6s)-6-(3-Aminopropyl)-13-(7-methylnonyl)-3-sec-butyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 484986
octanoyl-Leu-Lys-Val-Lys-NH2
CID 72713512
Biemamide A
CID 153455158
(3S,6S)-6-(3-aminopropyl)-3-isopropyl-13-(9-methyldecyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 484987
(3S,6S)-6-(3-aminopropyl)-3-isopropyl-13-(9-methylundecyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 484988
(3S,6S,13R)-6-(4-aminobutyl)-3-isobutyl-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10530284
(2R)-2-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N,4-N-di(propan-2-yl)piperazine-1,2,4-tricarboxamide
CID 7164976
N-[2-[[(2S)-6-amino-1-[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethylamino]-1-oxohexan-2-yl]-(4-methylpentanoyl)amino]ethyl]hexadecanamide
CID 66559645

Frequently Asked Questions

What is the IUPAC name of N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide?
The IUPAC name of N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide (CID 123400974) is N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide.
What is the SMILES notation for N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide?
The canonical SMILES for N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide is CCCCCCCCCCCCCCCCNC(=O)C(CCNC(N)NC)NC(=O)CCCCCCCCC(C)CCCCCCCC.
What is the InChIKey of N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide?
The InChIKey is SPRLEASVPGKOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H85N5O2/c1-5-7-9-11-13-14-15-16-17-18-19-22-26-30-35-44-40(48)38(34-36-45-41(42)43-4)46-39(47)33-29-25-21-20-24-28-32-37(3)31-27-23-12-10-8-6-2/h37-38,41,43,45H,5-36,42H2,1-4H3,(H,44,48)(H,46,47).
What are the key properties of N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide?
N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide has a molecular weight of 680.16 g/mol, XLogP of 10.02, 38 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide is sourced from PubChem (CID 123400974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).