4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane

C54H101N5 — CID 143351457

IUPAC4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane
SMILESC=C(C)NC(C(=C)N1CC[C@H](C(C)(C)C)C1C(=C)NC(CCC1CC1)C(=C)C(=C)NC1CC1)C(C)CCCCCC.C=C(C)NCC1CC1.CC.CCC(C)C(C)(C)C
InChIInChI=1S/C37H64N4.C8H18.C7H13N.C2H6/c1-12-13-14-15-16-26(4)35(38-25(2)3)30(8)41-24-23-33(37(9,10)11)36(41)29(7)40-34(22-19-31-17-18-31)27(5)28(6)39-32-20-21-32;1-6-7(2)8(3,4)5;1-6(2)8-5-7-3-4-7;1-2/h26,31-36,38-40H,2,5-8,12-24H2,1,3-4,9-11H3;7H,6H2,1-5H3;7-8H,1,3-5H2,2H3;1-2H3/t26?,33-,34?,35?,36?;;;/m0.../s1
InChIKeyMFALUUOEUZDYQI-RRXMYRGSSA-N
MW820.44 g/mol
LogP14.44
Rot. Bonds24

About 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane

4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane (PubChem CID 143351457) has the molecular formula C54H101N5 and a molecular weight of 820.44 g/mol. Its IUPAC name is 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane.

Molecular Properties

Compound Name4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane
PubChem CID143351457
Molecular FormulaC54H101N5
Molecular Weight820.44 g/mol
Exact Mass819.81
IUPAC Name4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane
SMILESC=C(C)NC(C(=C)N1CC[C@H](C(C)(C)C)C1C(=C)NC(CCC1CC1)C(=C)C(=C)NC1CC1)C(C)CCCCCC.C=C(C)NCC1CC1.CC.CCC(C)C(C)(C)C
InChIInChI=1S/C37H64N4.C8H18.C7H13N.C2H6/c1-12-13-14-15-16-26(4)35(38-25(2)3)30(8)41-24-23-33(37(9,10)11)36(41)29(7)40-34(22-19-31-17-18-31)27(5)28(6)39-32-20-21-32;1-6-7(2)8(3,4)5;1-6(2)8-5-7-3-4-7;1-2/h26,31-36,38-40H,2,5-8,12-24H2,1,3-4,9-11H3;7H,6H2,1-5H3;7-8H,1,3-5H2,2H3;1-2H3/t26?,33-,34?,35?,36?;;;/m0.../s1
InChIKeyMFALUUOEUZDYQI-RRXMYRGSSA-N
XLogP14.44
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.44
LogP ≤ 514.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane?
The IUPAC name of 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane (CID 143351457) is 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane.
What is the SMILES notation for 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane?
The canonical SMILES for 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane is C=C(C)NC(C(=C)N1CC[C@H](C(C)(C)C)C1C(=C)NC(CCC1CC1)C(=C)C(=C)NC1CC1)C(C)CCCCCC.C=C(C)NCC1CC1.CC.CCC(C)C(C)(C)C.
What is the InChIKey of 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane?
The InChIKey is MFALUUOEUZDYQI-RRXMYRGSSA-N. The full InChI is InChI=1S/C37H64N4.C8H18.C7H13N.C2H6/c1-12-13-14-15-16-26(4)35(38-25(2)3)30(8)41-24-23-33(37(9,10)11)36(41)29(7)40-34(22-19-31-17-18-31)27(5)28(6)39-32-20-21-32;1-6-7(2)8(3,4)5;1-6(2)8-5-7-3-4-7;1-2/h26,31-36,38-40H,2,5-8,12-24H2,1,3-4,9-11H3;7H,6H2,1-5H3;7-8H,1,3-5H2,2H3;1-2H3/t26?,33-,34?,35?,36?;;;/m0.../s1.
What are the key properties of 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane?
4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane has a molecular weight of 820.44 g/mol, XLogP of 14.44, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3R)-3-tert-butyl-1-[4-methyl-3-(prop-1-en-2-ylamino)dec-1-en-2-yl]pyrrolidin-2-yl]ethenyl]-2-N,6-dicyclopropyl-3-methylidenehex-1-ene-2,4-diamine;N-(cyclopropylmethyl)prop-1-en-2-amine;ethane;2,2,3-trimethylpentane is sourced from PubChem (CID 143351457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).