methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C40H59N5O9 — CID 5480856

IUPACmethyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCCCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C40H59N5O9/c1-9-16-30(37(49)44-33(24(2)3)38(50)45-34(25(4)5)39(51)53-8)22-32(46)31(21-28-17-12-10-13-18-28)43-36(48)26(6)41-35(47)27(7)42-40(52)54-23-29-19-14-11-15-20-29/h10-15,17-20,24-27,30-34,46H,9,16,21-23H2,1-8H3,(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,50)/t26-,27-,30?,31-,32-,33-,34-/m0/s1
InChIKeyGIAFMJHKTOLTOT-IQNTYENGSA-N
MW753.94 g/mol
LogP3.16
Rot. Bonds21

About methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 5480856) has the molecular formula C40H59N5O9 and a molecular weight of 753.94 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID5480856
Molecular FormulaC40H59N5O9
Molecular Weight753.94 g/mol
Exact Mass753.43
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCCCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C40H59N5O9/c1-9-16-30(37(49)44-33(24(2)3)38(50)45-34(25(4)5)39(51)53-8)22-32(46)31(21-28-17-12-10-13-18-28)43-36(48)26(6)41-35(47)27(7)42-40(52)54-23-29-19-14-11-15-20-29/h10-15,17-20,24-27,30-34,46H,9,16,21-23H2,1-8H3,(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,50)/t26-,27-,30?,31-,32-,33-,34-/m0/s1
InChIKeyGIAFMJHKTOLTOT-IQNTYENGSA-N
XLogP3.16
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.94
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 5480856) is methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is CCCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is GIAFMJHKTOLTOT-IQNTYENGSA-N. The full InChI is InChI=1S/C40H59N5O9/c1-9-16-30(37(49)44-33(24(2)3)38(50)45-34(25(4)5)39(51)53-8)22-32(46)31(21-28-17-12-10-13-18-28)43-36(48)26(6)41-35(47)27(7)42-40(52)54-23-29-19-14-11-15-20-29/h10-15,17-20,24-27,30-34,46H,9,16,21-23H2,1-8H3,(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,50)/t26-,27-,30?,31-,32-,33-,34-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 753.94 g/mol, XLogP of 3.16, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-2-propylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 5480856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).