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

C31H42N4O9 — CID 10770089

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H42N4O9/c1-17(2)13-23(31(42)43-3)35-29(40)22(15-18-7-5-4-6-8-18)34-30(41)27-26(38)25(37)24(44-27)16-33-28(39)21(32)14-19-9-11-20(36)12-10-19/h4-12,17,21-27,36-38H,13-16,32H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)/t21-,22-,23-,24+,25+,26-,27-/m0/s1
InChIKeyAZHQBWBFTDPGQK-MOADGTSFSA-N
MW614.70 g/mol
LogP-0.70
Rot. Bonds14

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

methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 10770089) has the molecular formula C31H42N4O9 and a molecular weight of 614.70 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID10770089
Molecular FormulaC31H42N4O9
Molecular Weight614.70 g/mol
Exact Mass614.30
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H42N4O9/c1-17(2)13-23(31(42)43-3)35-29(40)22(15-18-7-5-4-6-8-18)34-30(41)27-26(38)25(37)24(44-27)16-33-28(39)21(32)14-19-9-11-20(36)12-10-19/h4-12,17,21-27,36-38H,13-16,32H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)/t21-,22-,23-,24+,25+,26-,27-/m0/s1
InChIKeyAZHQBWBFTDPGQK-MOADGTSFSA-N
XLogP-0.70
TPSA209.54 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 5-0.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

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
methyl (2S)-2-[[(2S)-2-[[(1S,3S,4S,5S)-3-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptane-1-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 101235512
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 19951874
2-N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide
CID 90047898
(3R)-2-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-N-benzyloxirane-2,3-dicarboxamide
CID 59763621
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate
CID 10772412
propan-2-yl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate;hydrochloride
CID 175879443
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 74983348
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11542658
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 10770089) is methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-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](CNC(=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,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is AZHQBWBFTDPGQK-MOADGTSFSA-N. The full InChI is InChI=1S/C31H42N4O9/c1-17(2)13-23(31(42)43-3)35-29(40)22(15-18-7-5-4-6-8-18)34-30(41)27-26(38)25(37)24(44-27)16-33-28(39)21(32)14-19-9-11-20(36)12-10-19/h4-12,17,21-27,36-38H,13-16,32H2,1-3H3,(H,33,39)(H,34,41)(H,35,40)/t21-,22-,23-,24+,25+,26-,27-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 614.70 g/mol, XLogP of -0.70, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S,3S,4S,5R)-5-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]-3,4-dihydroxyoxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10770089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).