tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate

C24H34N6O5 — CID 86583993

IUPACtert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C=O)CC(=NNC(N)=O)OC(C)(C)C
InChIInChI=1S/C24H34N6O5/c1-14(2)20(27-21(32)18-11-15-9-7-8-10-17(15)30(18)6)22(33)26-16(13-31)12-19(28-29-23(25)34)35-24(3,4)5/h7-11,13-14,16,20H,12H2,1-6H3,(H,26,33)(H,27,32)(H3,25,29,34)/t16-,20-/m0/s1
InChIKeyAVCKGXHPWKIBKL-JXFKEZNVSA-N
MW486.57 g/mol
LogP1.80
Rot. Bonds9

About tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate

tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate (PubChem CID 86583993) has the molecular formula C24H34N6O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate.

Molecular Properties

Compound Nametert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate
PubChem CID86583993
Molecular FormulaC24H34N6O5
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Nametert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C=O)CC(=NNC(N)=O)OC(C)(C)C
InChIInChI=1S/C24H34N6O5/c1-14(2)20(27-21(32)18-11-15-9-7-8-10-17(15)30(18)6)22(33)26-16(13-31)12-19(28-29-23(25)34)35-24(3,4)5/h7-11,13-14,16,20H,12H2,1-6H3,(H,26,33)(H,27,32)(H3,25,29,34)/t16-,20-/m0/s1
InChIKeyAVCKGXHPWKIBKL-JXFKEZNVSA-N
XLogP1.80
TPSA156.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Related Compounds

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
tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate
CID 86584000
tert-butyl 5-fluoro-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxopentanoate
CID 86584009
tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate
CID 86585452
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22942376
methyl 2-[(1-ethylindole-2-carbonyl)amino]-3-methylbutanoate
CID 86845751
methyl (2S)-3-methyl-2-[(1-pentylindole-2-carbonyl)amino]butanoate
CID 155540156
N-[3-[3-(carbamoylamino)butanoylamino]phenyl]-1-methylindole-2-carboxamide
CID 166376614

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate?
The IUPAC name of tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate (CID 86583993) is tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate.
What is the SMILES notation for tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate?
The canonical SMILES for tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate is CC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)N[C@H](C=O)CC(=NNC(N)=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate?
The InChIKey is AVCKGXHPWKIBKL-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H34N6O5/c1-14(2)20(27-21(32)18-11-15-9-7-8-10-17(15)30(18)6)22(33)26-16(13-31)12-19(28-29-23(25)34)35-24(3,4)5/h7-11,13-14,16,20H,12H2,1-6H3,(H,26,33)(H,27,32)(H3,25,29,34)/t16-,20-/m0/s1.
What are the key properties of tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate?
tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate has a molecular weight of 486.57 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate is sourced from PubChem (CID 86583993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).