N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide

C40H55FN6O6 — CID 134271087

IUPACN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide
SMILESCC(O)CCCn1cc(C(=O)NC(C(=O)Nc2ccc3c(c2)c(C(=O)NC(C(N)=O)C(C)(C)C)cn3CCCC(O)CF)C(C)(C)C)c2ccccc21
InChIInChI=1S/C40H55FN6O6/c1-24(48)12-10-18-46-22-29(27-14-8-9-15-31(27)46)36(51)45-34(40(5,6)7)38(53)43-25-16-17-32-28(20-25)30(23-47(32)19-11-13-26(49)21-41)37(52)44-33(35(42)50)39(2,3)4/h8-9,14-17,20,22-24,26,33-34,48-49H,10-13,18-19,21H2,1-7H3,(H2,42,50)(H,43,53)(H,44,52)(H,45,51)
InChIKeySTOOEWNNNQSDAK-UHFFFAOYSA-N
MW734.91 g/mol
LogP5.28
Rot. Bonds16

About N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide

N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide (PubChem CID 134271087) has the molecular formula C40H55FN6O6 and a molecular weight of 734.91 g/mol. Its IUPAC name is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide
PubChem CID134271087
Molecular FormulaC40H55FN6O6
Molecular Weight734.91 g/mol
Exact Mass734.42
IUPAC NameN-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide
SMILESCC(O)CCCn1cc(C(=O)NC(C(=O)Nc2ccc3c(c2)c(C(=O)NC(C(N)=O)C(C)(C)C)cn3CCCC(O)CF)C(C)(C)C)c2ccccc21
InChIInChI=1S/C40H55FN6O6/c1-24(48)12-10-18-46-22-29(27-14-8-9-15-31(27)46)36(51)45-34(40(5,6)7)38(53)43-25-16-17-32-28(20-25)30(23-47(32)19-11-13-26(49)21-41)37(52)44-33(35(42)50)39(2,3)4/h8-9,14-17,20,22-24,26,33-34,48-49H,10-13,18-19,21H2,1-7H3,(H2,42,50)(H,43,53)(H,44,52)(H,45,51)
InChIKeySTOOEWNNNQSDAK-UHFFFAOYSA-N
XLogP5.28
TPSA180.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.91
LogP ≤ 55.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide?
The IUPAC name of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide (CID 134271087) is N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide.
What is the SMILES notation for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide?
The canonical SMILES for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide is CC(O)CCCn1cc(C(=O)NC(C(=O)Nc2ccc3c(c2)c(C(=O)NC(C(N)=O)C(C)(C)C)cn3CCCC(O)CF)C(C)(C)C)c2ccccc21.
What is the InChIKey of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide?
The InChIKey is STOOEWNNNQSDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55FN6O6/c1-24(48)12-10-18-46-22-29(27-14-8-9-15-31(27)46)36(51)45-34(40(5,6)7)38(53)43-25-16-17-32-28(20-25)30(23-47(32)19-11-13-26(49)21-41)37(52)44-33(35(42)50)39(2,3)4/h8-9,14-17,20,22-24,26,33-34,48-49H,10-13,18-19,21H2,1-7H3,(H2,42,50)(H,43,53)(H,44,52)(H,45,51).
What are the key properties of N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide?
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide has a molecular weight of 734.91 g/mol, XLogP of 5.28, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(5-fluoro-4-hydroxypentyl)-5-[[2-[[1-(4-hydroxypentyl)indole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]indole-3-carboxamide is sourced from PubChem (CID 134271087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).