methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C37H39N3O7S — CID 6706937

About methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6706937) has the molecular formula C37H39N3O7S and a molecular weight of 669.80 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 6706937
• Molecular Formula: C37H39N3O7S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.25
• IUPAC Name: methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccc(NC(C)=O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H39N3O7S/c1-24(42)38-29-16-18-32(19-17-29)48-23-31-21-34(27-10-8-26(22-41)9-11-27)47-36(46-31)28-12-14-30(15-13-28)39-37(44)40-33(35(43)45-2)20-25-6-4-3-5-7-25/h3-19,31,33-34,36,41H,20-23H2,1-2H3,(H,38,42)(H2,39,40,44)/t31-,33-,34+,36+/m0/s1
• InChIKey: BDCMNGTWSMUWNY-CRQBONJHSA-N
• XLogP: 6.38
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6706937) is methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

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

The canonical SMILES for methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc([C@@H]2O[C@H](CSc3ccc(NC(C)=O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is BDCMNGTWSMUWNY-CRQBONJHSA-N. The full InChI is InChI=1S/C37H39N3O7S/c1-24(42)38-29-16-18-32(19-17-29)48-23-31-21-34(27-10-8-26(22-41)9-11-27)47-36(46-31)28-12-14-30(15-13-28)39-37(44)40-33(35(43)45-2)20-25-6-4-3-5-7-25/h3-19,31,33-34,36,41H,20-23H2,1-2H3,(H,38,42)(H2,39,40,44)/t31-,33-,34+,36+/m0/s1.

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

methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 669.80 g/mol, XLogP of 6.38, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6706937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).