4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide

C40H58N6O5 — CID 167068696

IUPAC4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide
SMILESCCC(C)NCC(O)n1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(CC)OCCC(C)(C)C(=O)C(C)C)c1ccccc1-2
InChIInChI=1S/C40H58N6O5/c1-9-28(5)42-25-35(49)46-37-30-16-12-11-15-29(30)26-45(32-18-14-13-17-31(32)36(37)43-44-46)34(48)20-19-33(47)41-23-21-40(8,10-2)51-24-22-39(6,7)38(50)27(3)4/h11-18,27-28,35,42,49H,9-10,19-26H2,1-8H3,(H,41,47)
InChIKeyPXZNFQBLFFYYLJ-UHFFFAOYSA-N
MW702.94 g/mol
LogP6.45
Rot. Bonds18

About 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide

4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide (PubChem CID 167068696) has the molecular formula C40H58N6O5 and a molecular weight of 702.94 g/mol. Its IUPAC name is 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide
PubChem CID167068696
Molecular FormulaC40H58N6O5
Molecular Weight702.94 g/mol
Exact Mass702.45
IUPAC Name4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide
SMILESCCC(C)NCC(O)n1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(CC)OCCC(C)(C)C(=O)C(C)C)c1ccccc1-2
InChIInChI=1S/C40H58N6O5/c1-9-28(5)42-25-35(49)46-37-30-16-12-11-15-29(30)26-45(32-18-14-13-17-31(32)36(37)43-44-46)34(48)20-19-33(47)41-23-21-40(8,10-2)51-24-22-39(6,7)38(50)27(3)4/h11-18,27-28,35,42,49H,9-10,19-26H2,1-8H3,(H,41,47)
InChIKeyPXZNFQBLFFYYLJ-UHFFFAOYSA-N
XLogP6.45
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide?
The IUPAC name of 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide (CID 167068696) is 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide.
What is the SMILES notation for 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide?
The canonical SMILES for 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide is CCC(C)NCC(O)n1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(CC)OCCC(C)(C)C(=O)C(C)C)c1ccccc1-2.
What is the InChIKey of 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide?
The InChIKey is PXZNFQBLFFYYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N6O5/c1-9-28(5)42-25-35(49)46-37-30-16-12-11-15-29(30)26-45(32-18-14-13-17-31(32)36(37)43-44-46)34(48)20-19-33(47)41-23-21-40(8,10-2)51-24-22-39(6,7)38(50)27(3)4/h11-18,27-28,35,42,49H,9-10,19-26H2,1-8H3,(H,41,47).
What are the key properties of 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide?
4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide has a molecular weight of 702.94 g/mol, XLogP of 6.45, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(butan-2-ylamino)-1-hydroxyethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)pentyl]-4-oxobutanamide is sourced from PubChem (CID 167068696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).