ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide

C37H67N5O6 — CID 167519016

IUPACethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide
SMILESCC.CC.CCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(CCC)CC(C)C)C(C)C.CCCNC=O.O=CO
InChIInChI=1S/C28H44N4O3.C4H9NO.2C2H6.CH2O2/c1-7-11-20(15-18(3)4)26(33)32-25(19(5)6)28(35)31-24(27(34)29-14-8-2)16-21-17-30-23-13-10-9-12-22(21)23;1-2-3-5-4-6;2*1-2;2-1-3/h9-10,12-13,17-20,24-25,30H,7-8,11,14-16H2,1-6H3,(H,29,34)(H,31,35)(H,32,33);4H,2-3H2,1H3,(H,5,6);2*1-2H3;1H,(H,2,3)
InChIKeyCNXBTVCNMZXPTJ-UHFFFAOYSA-N
MW677.97 g/mol
LogP6.22
Rot. Bonds17

About ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide

ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide (PubChem CID 167519016) has the molecular formula C37H67N5O6 and a molecular weight of 677.97 g/mol. Its IUPAC name is ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide.

Molecular Properties

Compound Nameethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide
PubChem CID167519016
Molecular FormulaC37H67N5O6
Molecular Weight677.97 g/mol
Exact Mass677.51
IUPAC Nameethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide
SMILESCC.CC.CCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(CCC)CC(C)C)C(C)C.CCCNC=O.O=CO
InChIInChI=1S/C28H44N4O3.C4H9NO.2C2H6.CH2O2/c1-7-11-20(15-18(3)4)26(33)32-25(19(5)6)28(35)31-24(27(34)29-14-8-2)16-21-17-30-23-13-10-9-12-22(21)23;1-2-3-5-4-6;2*1-2;2-1-3/h9-10,12-13,17-20,24-25,30H,7-8,11,14-16H2,1-6H3,(H,29,34)(H,31,35)(H,32,33);4H,2-3H2,1H3,(H,5,6);2*1-2H3;1H,(H,2,3)
InChIKeyCNXBTVCNMZXPTJ-UHFFFAOYSA-N
XLogP6.22
TPSA169.49 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.97
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide with MolForge

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Related Compounds

(2R)-2-[3-(carbamoylamino)propyl]-N-[(2S)-1-(1H-indol-3-yl)-4-methyl-3-oxopentan-2-yl]-4-methylpentanamide
CID 160832048
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18301521
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22702843
[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18239724
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 19949961
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(tetradecanoylamino)butanoyl]amino]propanoic acid
CID 175917614
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18301518
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19942002
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide?
The IUPAC name of ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide (CID 167519016) is ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide.
What is the SMILES notation for ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide?
The canonical SMILES for ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide is CC.CC.CCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(CCC)CC(C)C)C(C)C.CCCNC=O.O=CO.
What is the InChIKey of ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide?
The InChIKey is CNXBTVCNMZXPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3.C4H9NO.2C2H6.CH2O2/c1-7-11-20(15-18(3)4)26(33)32-25(19(5)6)28(35)31-24(27(34)29-14-8-2)16-21-17-30-23-13-10-9-12-22(21)23;1-2-3-5-4-6;2*1-2;2-1-3/h9-10,12-13,17-20,24-25,30H,7-8,11,14-16H2,1-6H3,(H,29,34)(H,31,35)(H,32,33);4H,2-3H2,1H3,(H,5,6);2*1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide?
ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide has a molecular weight of 677.97 g/mol, XLogP of 6.22, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;N-[1-[[3-(1H-indol-3-yl)-1-oxo-1-(propylamino)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-propylpentanamide;N-propylformamide is sourced from PubChem (CID 167519016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).