tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate

C28H34N6O5 — CID 86584000

IUPACtert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate
SMILESC[C@H](NC(=O)c1cc2ccccc2n1Cc1ccccc1)C(=O)N[C@H](C=O)CC(=NNC(N)=O)OC(C)(C)C
InChIInChI=1S/C28H34N6O5/c1-18(25(36)31-21(17-35)15-24(32-33-27(29)38)39-28(2,3)4)30-26(37)23-14-20-12-8-9-13-22(20)34(23)16-19-10-6-5-7-11-19/h5-14,17-18,21H,15-16H2,1-4H3,(H,30,37)(H,31,36)(H3,29,33,38)/t18-,21-/m0/s1
InChIKeyKTMKUBLVZKHWMD-RXVVDRJESA-N
MW534.62 g/mol
LogP2.68
Rot. Bonds10

About tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate

tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate (PubChem CID 86584000) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate
PubChem CID86584000
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Nametert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate
SMILESC[C@H](NC(=O)c1cc2ccccc2n1Cc1ccccc1)C(=O)N[C@H](C=O)CC(=NNC(N)=O)OC(C)(C)C
InChIInChI=1S/C28H34N6O5/c1-18(25(36)31-21(17-35)15-24(32-33-27(29)38)39-28(2,3)4)30-26(37)23-14-20-12-8-9-13-22(20)34(23)16-19-10-6-5-7-11-19/h5-14,17-18,21H,15-16H2,1-4H3,(H,30,37)(H,31,36)(H3,29,33,38)/t18-,21-/m0/s1
InChIKeyKTMKUBLVZKHWMD-RXVVDRJESA-N
XLogP2.68
TPSA156.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.68
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

tert-butyl (3S)-N-carbamoyl-3-[[(2S)-3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoyl]amino]-4-oxobutanehydrazonate
CID 86583993
(3S)-3-[[(2S)-2-[[1-(carboxymethyl)indole-2-carbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22942376
tert-butyl (3S)-N-carbamoyl-3-[[(2S)-4-methyl-2-[[2-(naphthalen-1-ylamino)acetyl]amino]pentanoyl]amino]-4-oxobutanehydrazonate
CID 86585452
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
N-[(E)-1-(4-aminophenyl)ethylideneamino]-1-benzylindole-2-carboxamide
CID 27876412
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
(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91639240
1-methylsulfonyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]indole-2-carboxamide
CID 86756608
[(1R)-1-amino-2-(1-benzylindol-2-yl)ethyl] formate;tert-butyl N-[(2R)-1-(1-benzylindol-2-yl)propan-2-yl]carbamate;carbon dioxide;hydrochloride
CID 161450327
methyl 2-[(1-methylindole-2-carbonyl)amino]propanoate
CID 56737895
S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56544298

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate (CID 86584000) is tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate is C[C@H](NC(=O)c1cc2ccccc2n1Cc1ccccc1)C(=O)N[C@H](C=O)CC(=NNC(N)=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate?
The InChIKey is KTMKUBLVZKHWMD-RXVVDRJESA-N. The full InChI is InChI=1S/C28H34N6O5/c1-18(25(36)31-21(17-35)15-24(32-33-27(29)38)39-28(2,3)4)30-26(37)23-14-20-12-8-9-13-22(20)34(23)16-19-10-6-5-7-11-19/h5-14,17-18,21H,15-16H2,1-4H3,(H,30,37)(H,31,36)(H3,29,33,38)/t18-,21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate?
tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate has a molecular weight of 534.62 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-2-[(1-benzylindole-2-carbonyl)amino]propanoyl]amino]-N-carbamoyl-4-oxobutanehydrazonate is sourced from PubChem (CID 86584000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).