(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

C37H54N4O5 — CID 6692708

About (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 6692708) has the molecular formula C37H54N4O5 and a molecular weight of 634.86 g/mol. Its IUPAC name is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 6692708
• Molecular Formula: C37H54N4O5
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.41
• IUPAC Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: CCNC(=O)NCc1ccc([C@H]2O[C@@H](CN3[C@@H](C(=O)NC(C)(C)C)CC[C@H]4CCCC[C@H]43)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H54N4O5/c1-6-38-36(44)39-21-25-11-17-29(18-12-25)35-45-32(24(2)33(46-35)28-15-13-26(23-42)14-16-28)22-41-30-10-8-7-9-27(30)19-20-31(41)34(43)40-37(3,4)5/h11-18,24,27,30-33,35,42H,6-10,19-23H2,1-5H3,(H,40,43)(H2,38,39,44)/t24-,27-,30-,31-,32+,33+,35+/m1/s1
• InChIKey: AWTOFMXJZAXUCC-PXGHKWPXSA-N
• XLogP: 5.73
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.86
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The IUPAC name of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 6692708) is (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

What is the SMILES notation for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The canonical SMILES for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is CCNC(=O)NCc1ccc([C@H]2O[C@@H](CN3[C@@H](C(=O)NC(C)(C)C)CC[C@H]4CCCC[C@H]43)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The InChIKey is AWTOFMXJZAXUCC-PXGHKWPXSA-N. The full InChI is InChI=1S/C37H54N4O5/c1-6-38-36(44)39-21-25-11-17-29(18-12-25)35-45-32(24(2)33(46-35)28-15-13-26(23-42)14-16-28)22-41-30-10-8-7-9-27(30)19-20-31(41)34(43)40-37(3,4)5/h11-18,24,27,30-33,35,42H,6-10,19-23H2,1-5H3,(H,40,43)(H2,38,39,44)/t24-,27-,30-,31-,32+,33+,35+/m1/s1.

What are the key properties of (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 634.86 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,5S,6S)-2-[4-[(ethylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 6692708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).