methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C44H58N4O7 — CID 6692687

About methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6692687) has the molecular formula C44H58N4O7 and a molecular weight of 754.97 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 6692687
• Molecular Formula: C44H58N4O7
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.43
• IUPAC Name: methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([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)c1
• InChI: InChI=1S/C44H58N4O7/c1-28-38(26-48-36-17-10-9-14-31(36)22-23-37(48)40(50)47-44(2,3)4)54-42(55-39(28)32-20-18-30(27-49)19-21-32)33-15-11-16-34(25-33)45-43(52)46-35(41(51)53-5)24-29-12-7-6-8-13-29/h6-8,11-13,15-16,18-21,25,28,31,35-39,42,49H,9-10,14,17,22-24,26-27H2,1-5H3,(H,47,50)(H2,45,46,52)/t28-,31-,35+,36-,37-,38+,39+,42+/m1/s1
• InChIKey: VIHAGFHWNYUKNQ-KDFCBOJGSA-N
• XLogP: 6.81
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6692687) is methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([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)c1.

What is the InChIKey of methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is VIHAGFHWNYUKNQ-KDFCBOJGSA-N. The full InChI is InChI=1S/C44H58N4O7/c1-28-38(26-48-36-17-10-9-14-31(36)22-23-37(48)40(50)47-44(2,3)4)54-42(55-39(28)32-20-18-30(27-49)19-21-32)33-15-11-16-34(25-33)45-43(52)46-35(41(51)53-5)24-29-12-7-6-8-13-29/h6-8,11-13,15-16,18-21,25,28,31,35-39,42,49H,9-10,14,17,22-24,26-27H2,1-5H3,(H,47,50)(H2,45,46,52)/t28-,31-,35+,36-,37-,38+,39+,42+/m1/s1.

What are the key properties of methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 754.97 g/mol, XLogP of 6.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6692687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).