methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C37H47N3O7 — CID 6683057

About methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6683057) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• PubChem CID: 6683057
• Molecular Formula: C37H47N3O7
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.34
• IUPAC Name: methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• SMILES: COC[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(CNC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)cc2)OC(c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C37H47N3O7/c1-25-33(22-40-19-7-10-31(40)24-44-2)46-36(47-34(25)29-15-13-28(23-41)14-16-29)30-17-11-27(12-18-30)21-38-37(43)39-32(35(42)45-3)20-26-8-5-4-6-9-26/h4-6,8-9,11-18,25,31-34,36,41H,7,10,19-24H2,1-3H3,(H2,38,39,43)/t25-,31-,32-,33+,34?,36+/m0/s1
• InChIKey: DKAITLGHYNTRDO-YKUZLGPKSA-N
• XLogP: 4.66
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 6683057) is methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(CNC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)cc2)OC(c2ccc(CO)cc2)[C@H]1C.

What is the InChIKey of methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The InChIKey is DKAITLGHYNTRDO-YKUZLGPKSA-N. The full InChI is InChI=1S/C37H47N3O7/c1-25-33(22-40-19-7-10-31(40)24-44-2)46-36(47-34(25)29-15-13-28(23-41)14-16-29)30-17-11-27(12-18-30)21-38-37(43)39-32(35(42)45-3)20-26-8-5-4-6-9-26/h4-6,8-9,11-18,25,31-34,36,41H,7,10,19-24H2,1-3H3,(H2,38,39,43)/t25-,31-,32-,33+,34?,36+/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 645.80 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6683057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).