tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate

C39H49N5O10 — CID 126555464

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCOc1cc(OC)c(CNC(=O)[C@@H]2C(Cc3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)C(=O)N2C(=O)N[C@H](C)c2ccccc2)c(OC)c1
InChIInChI=1S/C39H49N5O10/c1-23(25-14-12-11-13-15-25)42-35(47)44-32(33(45)41-22-28-29(51-9)20-26(50-8)21-30(28)52-10)27(34(44)46)18-24-16-17-40-31(19-24)43(36(48)53-38(2,3)4)37(49)54-39(5,6)7/h11-17,19-21,23,27,32H,18,22H2,1-10H3,(H,41,45)(H,42,47)/t23-,27?,32+/m1/s1
InChIKeyHDNYZDJVZMDCMS-NJRWSVKHSA-N
MW747.85 g/mol
LogP5.94
Rot. Bonds11

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 126555464) has the molecular formula C39H49N5O10 and a molecular weight of 747.85 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
PubChem CID126555464
Molecular FormulaC39H49N5O10
Molecular Weight747.85 g/mol
Exact Mass747.35
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate
SMILESCOc1cc(OC)c(CNC(=O)[C@@H]2C(Cc3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)C(=O)N2C(=O)N[C@H](C)c2ccccc2)c(OC)c1
InChIInChI=1S/C39H49N5O10/c1-23(25-14-12-11-13-15-25)42-35(47)44-32(33(45)41-22-28-29(51-9)20-26(50-8)21-30(28)52-10)27(34(44)46)18-24-16-17-40-31(19-24)43(36(48)53-38(2,3)4)37(49)54-39(5,6)7/h11-17,19-21,23,27,32H,18,22H2,1-10H3,(H,41,45)(H,42,47)/t23-,27?,32+/m1/s1
InChIKeyHDNYZDJVZMDCMS-NJRWSVKHSA-N
XLogP5.94
TPSA174.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.85
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate (CID 126555464) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate is COc1cc(OC)c(CNC(=O)[C@@H]2C(Cc3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)C(=O)N2C(=O)N[C@H](C)c2ccccc2)c(OC)c1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is HDNYZDJVZMDCMS-NJRWSVKHSA-N. The full InChI is InChI=1S/C39H49N5O10/c1-23(25-14-12-11-13-15-25)42-35(47)44-32(33(45)41-22-28-29(51-9)20-26(50-8)21-30(28)52-10)27(34(44)46)18-24-16-17-40-31(19-24)43(36(48)53-38(2,3)4)37(49)54-39(5,6)7/h11-17,19-21,23,27,32H,18,22H2,1-10H3,(H,41,45)(H,42,47)/t23-,27?,32+/m1/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 747.85 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[(4S)-2-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]-4-[(2,4,6-trimethoxyphenyl)methylcarbamoyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 126555464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).