methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C32H44N4O10 — CID 15297712

About methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 15297712) has the molecular formula C32H44N4O10 and a molecular weight of 644.72 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• PubChem CID: 15297712
• Molecular Formula: C32H44N4O10
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.31
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@H](OC)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H44N4O10/c1-17(2)14-23(31(43)44-3)35-29(41)22(16-18-8-6-5-7-9-18)34-30(42)27-26(39)25(38)24(32(45-4)46-27)36-28(40)21(33)15-19-10-12-20(37)13-11-19/h5-13,17,21-27,32,37-39H,14-16,33H2,1-4H3,(H,34,42)(H,35,41)(H,36,40)/t21-,22-,23-,24+,25+,26-,27-,32-/m0/s1
• InChIKey: GUKBKKFSIGNSPJ-XXXLGHHZSA-N
• XLogP: -0.73
• TPSA: 218.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 15297712) is methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@H](OC)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The InChIKey is GUKBKKFSIGNSPJ-XXXLGHHZSA-N. The full InChI is InChI=1S/C32H44N4O10/c1-17(2)14-23(31(43)44-3)35-29(41)22(16-18-8-6-5-7-9-18)34-30(42)27-26(39)25(38)24(32(45-4)46-27)36-28(40)21(33)15-19-10-12-20(37)13-11-19/h5-13,17,21-27,32,37-39H,14-16,33H2,1-4H3,(H,34,42)(H,35,41)(H,36,40)/t21-,22-,23-,24+,25+,26-,27-,32-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 644.72 g/mol, XLogP of -0.73, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S,3S,4R,5R,6S)-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,4-dihydroxy-6-methoxyoxane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 15297712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).