N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide

C20H26N6O5 — CID 86583995

IUPACN-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C=O)CC(=O)NNC(N)=O
InChIInChI=1S/C20H26N6O5/c1-11(2)17(19(30)22-13(10-27)9-16(28)24-25-20(21)31)23-18(29)15-8-12-6-4-5-7-14(12)26(15)3/h4-8,10-11,13,17H,9H2,1-3H3,(H,22,30)(H,23,29)(H,24,28)(H3,21,25,31)/t13-,17-/m0/s1
InChIKeySMOAVRFWHRNBHP-GUYCJALGSA-N
MW430.47 g/mol
LogP-0.29
Rot. Bonds8

About N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide

N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 86583995) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide
PubChem CID86583995
Molecular FormulaC20H26N6O5
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC NameN-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C=O)CC(=O)NNC(N)=O
InChIInChI=1S/C20H26N6O5/c1-11(2)17(19(30)22-13(10-27)9-16(28)24-25-20(21)31)23-18(29)15-8-12-6-4-5-7-14(12)26(15)3/h4-8,10-11,13,17H,9H2,1-3H3,(H,22,30)(H,23,29)(H,24,28)(H3,21,25,31)/t13-,17-/m0/s1
InChIKeySMOAVRFWHRNBHP-GUYCJALGSA-N
XLogP-0.29
TPSA164.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide with MolForge

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Related Compounds

tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate
CID 86583993
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate
CID 86584009
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22942376
N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide
CID 166376614
methyl 2-[(1-ethylindole-2-carbonyl)amino]-3-methylbutanoate
CID 86845751
N'-(2-bromopropanoyl)-1-methylindole-2-carbohydrazide
CID 10782216
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate
CID 155540156
3-(4-fluorophenyl)-3-[(1-methylindole-2-carbonyl)amino]propanoic acid
CID 167977206

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide (CID 86583995) is N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide is CC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C=O)CC(=O)NNC(N)=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide?
The InChIKey is SMOAVRFWHRNBHP-GUYCJALGSA-N. The full InChI is InChI=1S/C20H26N6O5/c1-11(2)17(19(30)22-13(10-27)9-16(28)24-25-20(21)31)23-18(29)15-8-12-6-4-5-7-14(12)26(15)3/h4-8,10-11,13,17H,9H2,1-3H3,(H,22,30)(H,23,29)(H,24,28)(H3,21,25,31)/t13-,17-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide?
N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 430.47 g/mol, XLogP of -0.29, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-4-(2-carbamoylhydrazinyl)-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 86583995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).