methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate

C39H65N5O10 — CID 71717896

IUPACmethyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C39H65N5O10/c1-22(2)17-27(30(45)20-32(47)40-25(7)35(49)41-28(18-23(3)4)31(46)21-33(48)53-11)42-37(51)34(24(5)6)44-36(50)29(19-26-15-13-12-14-16-26)43-38(52)54-39(8,9)10/h12-16,22-25,27-31,34,45-46H,17-21H2,1-11H3,(H,40,47)(H,41,49)(H,42,51)(H,43,52)(H,44,50)/t25-,27-,28-,29-,30?,31?,34-/m0/s1
InChIKeyQTEOYHUYDWRRJX-JAQISVHFSA-N
MW763.97 g/mol
LogP2.50
Rot. Bonds21

About methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate

methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (PubChem CID 71717896) has the molecular formula C39H65N5O10 and a molecular weight of 763.97 g/mol. Its IUPAC name is methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate.

Molecular Properties

Compound Namemethyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
PubChem CID71717896
Molecular FormulaC39H65N5O10
Molecular Weight763.97 g/mol
Exact Mass763.47
IUPAC Namemethyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C39H65N5O10/c1-22(2)17-27(30(45)20-32(47)40-25(7)35(49)41-28(18-23(3)4)31(46)21-33(48)53-11)42-37(51)34(24(5)6)44-36(50)29(19-26-15-13-12-14-16-26)43-38(52)54-39(8,9)10/h12-16,22-25,27-31,34,45-46H,17-21H2,1-11H3,(H,40,47)(H,41,49)(H,42,51)(H,43,52)(H,44,50)/t25-,27-,28-,29-,30?,31?,34-/m0/s1
InChIKeyQTEOYHUYDWRRJX-JAQISVHFSA-N
XLogP2.50
TPSA221.49 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.97
LogP ≤ 52.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The IUPAC name of methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate (CID 71717896) is methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate.
What is the SMILES notation for methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The canonical SMILES for methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate is COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The InChIKey is QTEOYHUYDWRRJX-JAQISVHFSA-N. The full InChI is InChI=1S/C39H65N5O10/c1-22(2)17-27(30(45)20-32(47)40-25(7)35(49)41-28(18-23(3)4)31(46)21-33(48)53-11)42-37(51)34(24(5)6)44-36(50)29(19-26-15-13-12-14-16-26)43-38(52)54-39(8,9)10/h12-16,22-25,27-31,34,45-46H,17-21H2,1-11H3,(H,40,47)(H,41,49)(H,42,51)(H,43,52)(H,44,50)/t25-,27-,28-,29-,30?,31?,34-/m0/s1.
What are the key properties of methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate?
methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate has a molecular weight of 763.97 g/mol, XLogP of 2.50, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 71717896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).