N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide

C40H56N6O4 — CID 134271086

IUPACN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC(C(N)=O)C(C)(C)C)c2cc(NC(=O)C(NC3OC3c3cn(CCCCC)c4ccccc34)C(C)C)ccc21
InChIInChI=1S/C40H56N6O4/c1-8-10-14-20-45-23-29(27-16-12-13-17-31(27)45)34-39(50-34)43-33(25(3)4)38(49)42-26-18-19-32-28(22-26)30(24-46(32)21-15-11-9-2)37(48)44-35(36(41)47)40(5,6)7/h12-13,16-19,22-25,33-35,39,43H,8-11,14-15,20-21H2,1-7H3,(H2,41,47)(H,42,49)(H,44,48)
InChIKeyYOQRICSMSKRQPK-UHFFFAOYSA-N
MW684.93 g/mol
LogP7.26
Rot. Bonds17

About N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide (PubChem CID 134271086) has the molecular formula C40H56N6O4 and a molecular weight of 684.93 g/mol. Its IUPAC name is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide
PubChem CID134271086
Molecular FormulaC40H56N6O4
Molecular Weight684.93 g/mol
Exact Mass684.44
IUPAC NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC(C(N)=O)C(C)(C)C)c2cc(NC(=O)C(NC3OC3c3cn(CCCCC)c4ccccc34)C(C)C)ccc21
InChIInChI=1S/C40H56N6O4/c1-8-10-14-20-45-23-29(27-16-12-13-17-31(27)45)34-39(50-34)43-33(25(3)4)38(49)42-26-18-19-32-28(22-26)30(24-46(32)21-15-11-9-2)37(48)44-35(36(41)47)40(5,6)7/h12-13,16-19,22-25,33-35,39,43H,8-11,14-15,20-21H2,1-7H3,(H2,41,47)(H,42,49)(H,44,48)
InChIKeyYOQRICSMSKRQPK-UHFFFAOYSA-N
XLogP7.26
TPSA135.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.93
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide?
The IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide (CID 134271086) is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide.
What is the SMILES notation for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide?
The canonical SMILES for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide is CCCCCn1cc(C(=O)NC(C(N)=O)C(C)(C)C)c2cc(NC(=O)C(NC3OC3c3cn(CCCCC)c4ccccc34)C(C)C)ccc21.
What is the InChIKey of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide?
The InChIKey is YOQRICSMSKRQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O4/c1-8-10-14-20-45-23-29(27-16-12-13-17-31(27)45)34-39(50-34)43-33(25(3)4)38(49)42-26-18-19-32-28(22-26)30(24-46(32)21-15-11-9-2)37(48)44-35(36(41)47)40(5,6)7/h12-13,16-19,22-25,33-35,39,43H,8-11,14-15,20-21H2,1-7H3,(H2,41,47)(H,42,49)(H,44,48).
What are the key properties of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide?
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide has a molecular weight of 684.93 g/mol, XLogP of 7.26, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-[[3-methyl-2-[[3-(1-pentylindol-3-yl)oxiran-2-yl]amino]butanoyl]amino]-1-pentylindole-3-carboxamide is sourced from PubChem (CID 134271086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).