(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

C50H51N3O9 — CID 157320860

IUPAC(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
SMILESC[C@H](CC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C50H51N3O9/c1-33(49(58)59)27-45(54)43(28-34-17-7-4-8-18-34)52(2)48(57)44(29-35-19-9-5-10-20-35)53(3)47(56)42(30-46(55)61-31-36-21-11-6-12-22-36)51-50(60)62-32-41-39-25-15-13-23-37(39)38-24-14-16-26-40(38)41/h4-26,33,41-44H,27-32H2,1-3H3,(H,51,60)(H,58,59)/t33-,42+,43+,44+/m1/s1
InChIKeyLUJGGFAESGTHKX-OBZPOVGFSA-N
MW837.97 g/mol
LogP6.85
Rot. Bonds19

About (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

(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 (PubChem CID 157320860) has the molecular formula C50H51N3O9 and a molecular weight of 837.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157320860
Molecular FormulaC50H51N3O9
Molecular Weight837.97 g/mol
Exact Mass837.36
IUPAC Name(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
SMILESC[C@H](CC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C50H51N3O9/c1-33(49(58)59)27-45(54)43(28-34-17-7-4-8-18-34)52(2)48(57)44(29-35-19-9-5-10-20-35)53(3)47(56)42(30-46(55)61-31-36-21-11-6-12-22-36)51-50(60)62-32-41-39-25-15-13-23-37(39)38-24-14-16-26-40(38)41/h4-26,33,41-44H,27-32H2,1-3H3,(H,51,60)(H,58,59)/t33-,42+,43+,44+/m1/s1
InChIKeyLUJGGFAESGTHKX-OBZPOVGFSA-N
XLogP6.85
TPSA159.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.97
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
CID 118431285
(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
9H-fluoren-9-ylmethyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10938917
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175863468
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 125462967
benzyl 3-[[2-[2-cyclohex-2-en-1-ylethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 72795645
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (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?
The InChIKey is LUJGGFAESGTHKX-OBZPOVGFSA-N. The full InChI is InChI=1S/C50H51N3O9/c1-33(49(58)59)27-45(54)43(28-34-17-7-4-8-18-34)52(2)48(57)44(29-35-19-9-5-10-20-35)53(3)47(56)42(30-46(55)61-31-36-21-11-6-12-22-36)51-50(60)62-32-41-39-25-15-13-23-37(39)38-24-14-16-26-40(38)41/h4-26,33,41-44H,27-32H2,1-3H3,(H,51,60)(H,58,59)/t33-,42+,43+,44+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 837.97 g/mol, XLogP of 6.85, 19 rotatable bonds, 2 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)-4-oxo-4-phenylmethoxybutanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-2-methyl-4-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 157320860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).