methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C41H45N5O7 — CID 6703474

About methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6703474) has the molecular formula C41H45N5O7 and a molecular weight of 719.84 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 6703474
• Molecular Formula: C41H45N5O7
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.33
• IUPAC Name: methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C41H45N5O7/c1-51-38(48)35(22-27-8-3-2-4-9-27)43-40(49)42-31-11-7-10-30(23-31)39-52-33(24-37(53-39)29-16-14-28(26-47)15-17-29)25-45-20-18-32(19-21-45)46-36-13-6-5-12-34(36)44-41(46)50/h2-17,23,32-33,35,37,39,47H,18-22,24-26H2,1H3,(H,44,50)(H2,42,43,49)/t33-,35+,37+,39+/m1/s1
• InChIKey: BXBQGTPSBXPOSG-FQBSAEPMSA-N
• XLogP: 5.61
• TPSA: 147.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6703474) is methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@H]2O[C@@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is BXBQGTPSBXPOSG-FQBSAEPMSA-N. The full InChI is InChI=1S/C41H45N5O7/c1-51-38(48)35(22-27-8-3-2-4-9-27)43-40(49)42-31-11-7-10-30(23-31)39-52-33(24-37(53-39)29-16-14-28(26-47)15-17-29)25-45-20-18-32(19-21-45)46-36-13-6-5-12-34(36)44-41(46)50/h2-17,23,32-33,35,37,39,47H,18-22,24-26H2,1H3,(H,44,50)(H2,42,43,49)/t33-,35+,37+,39+/m1/s1.

What are the key properties of methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 719.84 g/mol, XLogP of 5.61, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6703474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).