methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate

C38H55N5O9 — CID 70055770

IUPACmethyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(NC(=O)CCCC[C@@H](Cc1ccccc1)NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N)C(C)CO)C(C)C
InChIInChI=1S/C38H55N5O9/c1-24(2)32(37(49)51-6)42-35(47)33(25(3)22-44)41-31(45)20-14-13-19-30(21-28-15-9-7-10-16-28)40-34(46)27(5)43(36(48)26(4)39)38(50)52-23-29-17-11-8-12-18-29/h7-12,15-18,24-27,30,32-33,44H,13-14,19-23,39H2,1-6H3,(H,40,46)(H,41,45)(H,42,47)/t25?,26-,27-,30-,32?,33?/m0/s1
InChIKeyBUNQVYGGTSKXLR-XHDBRYCKSA-N
MW725.88 g/mol
LogP2.60
Rot. Bonds20

About methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate

methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 70055770) has the molecular formula C38H55N5O9 and a molecular weight of 725.88 g/mol. Its IUPAC name is methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID70055770
Molecular FormulaC38H55N5O9
Molecular Weight725.88 g/mol
Exact Mass725.40
IUPAC Namemethyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(NC(=O)CCCC[C@@H](Cc1ccccc1)NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N)C(C)CO)C(C)C
InChIInChI=1S/C38H55N5O9/c1-24(2)32(37(49)51-6)42-35(47)33(25(3)22-44)41-31(45)20-14-13-19-30(21-28-15-9-7-10-16-28)40-34(46)27(5)43(36(48)26(4)39)38(50)52-23-29-17-11-8-12-18-29/h7-12,15-18,24-27,30,32-33,44H,13-14,19-23,39H2,1-6H3,(H,40,46)(H,41,45)(H,42,47)/t25?,26-,27-,30-,32?,33?/m0/s1
InChIKeyBUNQVYGGTSKXLR-XHDBRYCKSA-N
XLogP2.60
TPSA206.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.88
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[6-[[(2S)-4-hydroxy-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 70354741
benzyl N-[(2S)-1-[[(2S)-7-[(4-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-7-oxo-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 173251029
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl 2-[[3-(hydroxymethyl)-2-(7-phenylheptanoylamino)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoate
CID 70054448
benzyl 3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4R)-4-[[3-methyl-2-[(2-naphthalen-2-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]pentanoyl]amino]butanoate
CID 126714815
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
methyl 8-[[(2S)-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 66747921
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917
benzyl (2S)-2-[[(2S)-3-(aminomethyl)-4-hydroxy-2-[6-(4-hydroxyphenyl)hexanoylamino]butanoyl]amino]-3-methylbutanoate
CID 54153330
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-(4-phenylbutanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 126714867
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate (CID 70055770) is methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C(NC(=O)CCCC[C@@H](Cc1ccccc1)NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)C(=O)[C@H](C)N)C(C)CO)C(C)C.
What is the InChIKey of methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is BUNQVYGGTSKXLR-XHDBRYCKSA-N. The full InChI is InChI=1S/C38H55N5O9/c1-24(2)32(37(49)51-6)42-35(47)33(25(3)22-44)41-31(45)20-14-13-19-30(21-28-15-9-7-10-16-28)40-34(46)27(5)43(36(48)26(4)39)38(50)52-23-29-17-11-8-12-18-29/h7-12,15-18,24-27,30,32-33,44H,13-14,19-23,39H2,1-6H3,(H,40,46)(H,41,45)(H,42,47)/t25?,26-,27-,30-,32?,33?/m0/s1.
What are the key properties of methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 725.88 g/mol, XLogP of 2.60, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(6S)-6-[[(2S)-2-[[(2S)-2-aminopropanoyl]-phenylmethoxycarbonylamino]propanoyl]amino]-7-phenylheptanoyl]amino]-4-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 70055770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).