2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate

C40H58N6O11 — CID 163546918

IUPAC2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C2=Nc3ccccc3C2)cc1.CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H34N4O5.C13H24N2O6/c1-26(2,3)35-24(33)28-16-22(31-25(34)36-27(4,5)6)23(32)29-19-13-11-17(12-14-19)21-15-18-9-7-8-10-20(18)30-21;1-12(2,3)20-10(18)14-7-8(9(16)17)15-11(19)21-13(4,5)6/h7-14,22H,15-16H2,1-6H3,(H,28,33)(H,29,32)(H,31,34);8H,7H2,1-6H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyFFUZEBIDKVLRTE-UHFFFAOYSA-N
MW798.93 g/mol
LogP6.21
Rot. Bonds10

About 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate

2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 163546918) has the molecular formula C40H58N6O11 and a molecular weight of 798.93 g/mol. Its IUPAC name is 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
PubChem CID163546918
Molecular FormulaC40H58N6O11
Molecular Weight798.93 g/mol
Exact Mass798.42
IUPAC Name2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C2=Nc3ccccc3C2)cc1.CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H34N4O5.C13H24N2O6/c1-26(2,3)35-24(33)28-16-22(31-25(34)36-27(4,5)6)23(32)29-19-13-11-17(12-14-19)21-15-18-9-7-8-10-20(18)30-21;1-12(2,3)20-10(18)14-7-8(9(16)17)15-11(19)21-13(4,5)6/h7-14,22H,15-16H2,1-6H3,(H,28,33)(H,29,32)(H,31,34);8H,7H2,1-6H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyFFUZEBIDKVLRTE-UHFFFAOYSA-N
XLogP6.21
TPSA232.08 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500798.93
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-(3H-indol-2-ylmethyl)carbamate
CID 158414573
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
3-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-phenylpropanoylamino)propanoic acid
CID 166903677
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[(4-methylbenzoyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59855878
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235
(2S)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59611140

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate (CID 163546918) is 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(C2=Nc3ccccc3C2)cc1.CC(C)(C)OC(=O)NCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FFUZEBIDKVLRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5.C13H24N2O6/c1-26(2,3)35-24(33)28-16-22(31-25(34)36-27(4,5)6)23(32)29-19-13-11-17(12-14-19)21-15-18-9-7-8-10-20(18)30-21;1-12(2,3)20-10(18)14-7-8(9(16)17)15-11(19)21-13(4,5)6/h7-14,22H,15-16H2,1-6H3,(H,28,33)(H,29,32)(H,31,34);8H,7H2,1-6H3,(H,14,18)(H,15,19)(H,16,17).
What are the key properties of 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate?
2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 798.93 g/mol, XLogP of 6.21, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[1-[4-(3H-indol-2-yl)anilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 163546918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).