acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane

C34H62N4O4 — CID 143023997

IUPACacetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane
SMILESCC.CC.CC(=O)O.CCC.CNC(C(=O)NC(C(=O)N(C)CC=C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H38N4O2.C3H8.C2H4O2.2C2H6/c1-16(2)13-14-29(8)24(31)21(17(3)4)28-23(30)22(26-7)25(5,6)19-15-27-20-12-10-9-11-18(19)20;1-3-2;1-2(3)4;2*1-2/h9-13,15,17,21-22,26-27H,14H2,1-8H3,(H,28,30);3H2,1-2H3;1H3,(H,3,4);2*1-2H3
InChIKeyNCCUDZQMENEOTM-UHFFFAOYSA-N
MW590.89 g/mol
LogP7.16
Rot. Bonds9

About acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane

acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane (PubChem CID 143023997) has the molecular formula C34H62N4O4 and a molecular weight of 590.89 g/mol. Its IUPAC name is acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane.

Molecular Properties

Compound Nameacetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane
PubChem CID143023997
Molecular FormulaC34H62N4O4
Molecular Weight590.89 g/mol
Exact Mass590.48
IUPAC Nameacetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane
SMILESCC.CC.CC(=O)O.CCC.CNC(C(=O)NC(C(=O)N(C)CC=C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc12
InChIInChI=1S/C25H38N4O2.C3H8.C2H4O2.2C2H6/c1-16(2)13-14-29(8)24(31)21(17(3)4)28-23(30)22(26-7)25(5,6)19-15-27-20-12-10-9-11-18(19)20;1-3-2;1-2(3)4;2*1-2/h9-13,15,17,21-22,26-27H,14H2,1-8H3,(H,28,30);3H2,1-2H3;1H3,(H,3,4);2*1-2H3
InChIKeyNCCUDZQMENEOTM-UHFFFAOYSA-N
XLogP7.16
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane with MolForge

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Related Compounds

(E)-4-[[2-[[(3R)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)pentanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 143023453
4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]butanoic acid
CID 59234318
(E)-2-methyl-5-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]pent-2-enoic acid
CID 143023486
(2S)-3-ethyl-3-(1H-indol-3-yl)-2-(methylamino)pentanoic acid
CID 175898177
methyl (E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoate
CID 142877289
(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[1-methyl-5-(methylaminomethyl)indol-3-yl]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoic acid;propane
CID 145131397
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
(2S)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 139588762
1-[2-(1H-indol-3-yl)-2-methylpropyl]-3-propan-2-ylurea
CID 113084112
(E)-4-[[2-[[3,3-dimethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131370
2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
CID 116959705
N-tert-butyl-2-(1H-indol-3-yl)-2-methylpropanamide
CID 113208983

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane?
The IUPAC name of acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane (CID 143023997) is acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane.
What is the SMILES notation for acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane?
The canonical SMILES for acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane is CC.CC.CC(=O)O.CCC.CNC(C(=O)NC(C(=O)N(C)CC=C(C)C)C(C)C)C(C)(C)c1c[nH]c2ccccc12.
What is the InChIKey of acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane?
The InChIKey is NCCUDZQMENEOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2.C3H8.C2H4O2.2C2H6/c1-16(2)13-14-29(8)24(31)21(17(3)4)28-23(30)22(26-7)25(5,6)19-15-27-20-12-10-9-11-18(19)20;1-3-2;1-2(3)4;2*1-2/h9-13,15,17,21-22,26-27H,14H2,1-8H3,(H,28,30);3H2,1-2H3;1H3,(H,3,4);2*1-2H3.
What are the key properties of acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane?
acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane has a molecular weight of 590.89 g/mol, XLogP of 7.16, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;3-(1H-indol-3-yl)-3-methyl-2-(methylamino)-N-[3-methyl-1-[methyl(3-methylbut-2-enyl)amino]-1-oxobutan-2-yl]butanamide;propane is sourced from PubChem (CID 143023997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).