tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H36N4O5 — CID 118719193

IUPACtert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIInChI=1S/C29H36N4O5/c1-29(2,3)38-27(36)31-23(17-20-11-6-4-7-12-20)26(35)30-22-15-10-16-32-24(22)18-25(34)33(28(32)37)19-21-13-8-5-9-14-21/h4-9,11-14,22-24H,10,15-19H2,1-3H3,(H,30,35)(H,31,36)/t22-,23+,24-/m1/s1
InChIKeyXMLAYVLIWWLAHY-TZRRMPRUSA-N
MW520.63 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 118719193) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID118719193
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Nametert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIInChI=1S/C29H36N4O5/c1-29(2,3)38-27(36)31-23(17-20-11-6-4-7-12-20)26(35)30-22-15-10-16-32-24(22)18-25(34)33(28(32)37)19-21-13-8-5-9-14-21/h4-9,11-14,22-24H,10,15-19H2,1-3H3,(H,30,35)(H,31,36)/t22-,23+,24-/m1/s1
InChIKeyXMLAYVLIWWLAHY-TZRRMPRUSA-N
XLogP3.62
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 118719193) is tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XMLAYVLIWWLAHY-TZRRMPRUSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-29(2,3)38-27(36)31-23(17-20-11-6-4-7-12-20)26(35)30-22-15-10-16-32-24(22)18-25(34)33(28(32)37)19-21-13-8-5-9-14-21/h4-9,11-14,22-24H,10,15-19H2,1-3H3,(H,30,35)(H,31,36)/t22-,23+,24-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(4aR,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 118719193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).