ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid

C30H49N5O7 — CID 142146194

IUPACethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
SMILESC=NO/C(=N\C)c1ccc(OC)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCC)C(C)C)c1.CC
InChIInChI=1S/C28H43N5O7.C2H6/c1-8-9-10-13-33(6)17-22(34)21(16-25(36)37)31-27(38)26(18(2)3)32-24(35)15-20-14-19(11-12-23(20)39-7)28(29-4)40-30-5;1-2/h11-12,14,18,21,26H,5,8-10,13,15-17H2,1-4,6-7H3,(H,31,38)(H,32,35)(H,36,37);1-2H3/b29-28-;
InChIKeyBUSMTQLAFSTJBN-FJBFXRHMSA-N
MW591.75 g/mol
LogP3.06
Rot. Bonds18

About ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid

ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid (PubChem CID 142146194) has the molecular formula C30H49N5O7 and a molecular weight of 591.75 g/mol. Its IUPAC name is ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Nameethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
PubChem CID142146194
Molecular FormulaC30H49N5O7
Molecular Weight591.75 g/mol
Exact Mass591.36
IUPAC Nameethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid
SMILESC=NO/C(=N\C)c1ccc(OC)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCC)C(C)C)c1.CC
InChIInChI=1S/C28H43N5O7.C2H6/c1-8-9-10-13-33(6)17-22(34)21(16-25(36)37)31-27(38)26(18(2)3)32-24(35)15-20-14-19(11-12-23(20)39-7)28(29-4)40-30-5;1-2/h11-12,14,18,21,26H,5,8-10,13,15-17H2,1-4,6-7H3,(H,31,38)(H,32,35)(H,36,37);1-2H3/b29-28-;
InChIKeyBUSMTQLAFSTJBN-FJBFXRHMSA-N
XLogP3.06
TPSA158.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
The IUPAC name of ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid (CID 142146194) is ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
The canonical SMILES for ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid is C=NO/C(=N\C)c1ccc(OC)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CN(C)CCCCC)C(C)C)c1.CC.
What is the InChIKey of ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
The InChIKey is BUSMTQLAFSTJBN-FJBFXRHMSA-N. The full InChI is InChI=1S/C28H43N5O7.C2H6/c1-8-9-10-13-33(6)17-22(34)21(16-25(36)37)31-27(38)26(18(2)3)32-24(35)15-20-14-19(11-12-23(20)39-7)28(29-4)40-30-5;1-2/h11-12,14,18,21,26H,5,8-10,13,15-17H2,1-4,6-7H3,(H,31,38)(H,32,35)(H,36,37);1-2H3/b29-28-;.
What are the key properties of ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid?
ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid has a molecular weight of 591.75 g/mol, XLogP of 3.06, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[2-[[2-[2-methoxy-5-[N-methyl-C-(methylideneamino)oxycarbonimidoyl]phenyl]acetyl]amino]-3-methylbutanoyl]amino]-5-[methyl(pentyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 142146194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).