N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide

C37H57N5O6 — CID 166959367

IUPACN-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide
SMILESCN(C(=O)[C@@H](NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(C)(C)C)C(C=O)CNCCCOCCOCCOCCCC#N
InChIInChI=1S/C37H57N5O6/c1-37(2,3)34(40-35(44)32-27-42(26-29-13-6-5-7-14-29)33-16-9-8-15-31(32)33)36(45)41(4)30(28-43)25-39-18-12-20-47-22-24-48-23-21-46-19-11-10-17-38/h8-9,15-16,27-30,34,39H,5-7,10-14,18-26H2,1-4H3,(H,40,44)/t30?,34-/m1/s1
InChIKeyRAWIECWNZXTJKF-WYUHOXECSA-N
MW667.89 g/mol
LogP4.73
Rot. Bonds22

About N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide

N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide (PubChem CID 166959367) has the molecular formula C37H57N5O6 and a molecular weight of 667.89 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide
PubChem CID166959367
Molecular FormulaC37H57N5O6
Molecular Weight667.89 g/mol
Exact Mass667.43
IUPAC NameN-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide
SMILESCN(C(=O)[C@@H](NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(C)(C)C)C(C=O)CNCCCOCCOCCOCCCC#N
InChIInChI=1S/C37H57N5O6/c1-37(2,3)34(40-35(44)32-27-42(26-29-13-6-5-7-14-29)33-16-9-8-15-31(32)33)36(45)41(4)30(28-43)25-39-18-12-20-47-22-24-48-23-21-46-19-11-10-17-38/h8-9,15-16,27-30,34,39H,5-7,10-14,18-26H2,1-4H3,(H,40,44)/t30?,34-/m1/s1
InChIKeyRAWIECWNZXTJKF-WYUHOXECSA-N
XLogP4.73
TPSA134.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.89
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide (CID 166959367) is N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide is CN(C(=O)[C@@H](NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(C)(C)C)C(C=O)CNCCCOCCOCCOCCCC#N.
What is the InChIKey of N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide?
The InChIKey is RAWIECWNZXTJKF-WYUHOXECSA-N. The full InChI is InChI=1S/C37H57N5O6/c1-37(2,3)34(40-35(44)32-27-42(26-29-13-6-5-7-14-29)33-16-9-8-15-31(32)33)36(45)41(4)30(28-43)25-39-18-12-20-47-22-24-48-23-21-46-19-11-10-17-38/h8-9,15-16,27-30,34,39H,5-7,10-14,18-26H2,1-4H3,(H,40,44)/t30?,34-/m1/s1.
What are the key properties of N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide?
N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide has a molecular weight of 667.89 g/mol, XLogP of 4.73, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[3-[2-[2-(3-cyanopropoxy)ethoxy]ethoxy]propylamino]-3-oxopropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indole-3-carboxamide is sourced from PubChem (CID 166959367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).