(2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid

C64H63N3O9 — CID 165004807

IUPAC(2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
SMILESC[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C64H63N3O9/c1-43(59(70)40-46(62(73)74)38-45-32-34-50(68)35-33-45)66(2)61(72)58(39-44-20-8-4-9-21-44)67(3)60(71)57(65-63(75)76-42-56-54-30-18-16-28-52(54)53-29-17-19-31-55(53)56)37-36-51(69)41-64(47-22-10-5-11-23-47,48-24-12-6-13-25-48)49-26-14-7-15-27-49/h4-35,43,46,56-58,68H,36-42H2,1-3H3,(H,65,75)(H,73,74)/t43-,46+,57-,58-/m0/s1
InChIKeyBGWXJXOHVSXNRA-QYCKQFMHSA-N
MW1018.22 g/mol
LogP10.19
Rot. Bonds23

About (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid

(2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid (PubChem CID 165004807) has the molecular formula C64H63N3O9 and a molecular weight of 1018.22 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
PubChem CID165004807
Molecular FormulaC64H63N3O9
Molecular Weight1018.22 g/mol
Exact Mass1017.46
IUPAC Name(2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid
SMILESC[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C64H63N3O9/c1-43(59(70)40-46(62(73)74)38-45-32-34-50(68)35-33-45)66(2)61(72)58(39-44-20-8-4-9-21-44)67(3)60(71)57(65-63(75)76-42-56-54-30-18-16-28-52(54)53-29-17-19-31-55(53)56)37-36-51(69)41-64(47-22-10-5-11-23-47,48-24-12-6-13-25-48)49-26-14-7-15-27-49/h4-35,43,46,56-58,68H,36-42H2,1-3H3,(H,65,75)(H,73,74)/t43-,46+,57-,58-/m0/s1
InChIKeyBGWXJXOHVSXNRA-QYCKQFMHSA-N
XLogP10.19
TPSA170.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.22
LogP ≤ 510.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid with MolForge

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Related Compounds

(2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-methyl-4-oxo-6-phenylhexanoic acid
CID 157320860
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxohexanoic acid
CID 164977053
2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
CID 164985224
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid
CID 11636178
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 171366002

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid?
The IUPAC name of (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid (CID 165004807) is (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid.
What is the SMILES notation for (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid?
The canonical SMILES for (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid is C[C@@H](C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid?
The InChIKey is BGWXJXOHVSXNRA-QYCKQFMHSA-N. The full InChI is InChI=1S/C64H63N3O9/c1-43(59(70)40-46(62(73)74)38-45-32-34-50(68)35-33-45)66(2)61(72)58(39-44-20-8-4-9-21-44)67(3)60(71)57(65-63(75)76-42-56-54-30-18-16-28-52(54)53-29-17-19-31-55(53)56)37-36-51(69)41-64(47-22-10-5-11-23-47,48-24-12-6-13-25-48)49-26-14-7-15-27-49/h4-35,43,46,56-58,68H,36-42H2,1-3H3,(H,65,75)(H,73,74)/t43-,46+,57-,58-/m0/s1.
What are the key properties of (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid?
(2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid has a molecular weight of 1018.22 g/mol, XLogP of 10.19, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-7,7,7-triphenylheptanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoic acid is sourced from PubChem (CID 165004807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).