tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate

C29H45N5O5 — CID 173328235

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCOc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H45N5O5/c1-28(2,3)38-26(35)32-25(30)34(27(36)39-29(4,5)6)15-8-9-16-37-22-12-13-24-23(18-22)20(19-31-24)17-21-11-10-14-33(21)7/h12-13,18-19,21,31H,8-11,14-17H2,1-7H3,(H2,30,32,35)/t21-/m0/s1
InChIKeyYDZOBUNLNZDJHR-NRFANRHFSA-N
MW543.71 g/mol
LogP5.66
Rot. Bonds8

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate (PubChem CID 173328235) has the molecular formula C29H45N5O5 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate
PubChem CID173328235
Molecular FormulaC29H45N5O5
Molecular Weight543.71 g/mol
Exact Mass543.34
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCOc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H45N5O5/c1-28(2,3)38-26(35)32-25(30)34(27(36)39-29(4,5)6)15-8-9-16-37-22-12-13-24-23(18-22)20(19-31-24)17-21-11-10-14-33(21)7/h12-13,18-19,21,31H,8-11,14-17H2,1-7H3,(H2,30,32,35)/t21-/m0/s1
InChIKeyYDZOBUNLNZDJHR-NRFANRHFSA-N
XLogP5.66
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate with MolForge

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Related Compounds

2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione
CID 22875366
tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 141206098
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
2-methyl-5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]pentan-2-ol
CID 22870340
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
5-methoxy-3-[(1-methylazetidin-2-yl)methyl]-1H-indole
CID 19970245
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]thiourea
CID 19040775
[methyl-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]amino] hydrogen sulfite
CID 174263324
3-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]propanamide
CID 54079951
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate (CID 173328235) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCOc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate?
The InChIKey is YDZOBUNLNZDJHR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H45N5O5/c1-28(2,3)38-26(35)32-25(30)34(27(36)39-29(4,5)6)15-8-9-16-37-22-12-13-24-23(18-22)20(19-31-24)17-21-11-10-14-33(21)7/h12-13,18-19,21,31H,8-11,14-17H2,1-7H3,(H2,30,32,35)/t21-/m0/s1.
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate has a molecular weight of 543.71 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate is sourced from PubChem (CID 173328235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).