(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid

C56H66N4O9 — CID 175922934

IUPAC(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C56H66N4O9/c1-35(2)30-46(60-54(66)67-34-45-43-20-14-12-18-41(43)42-19-13-15-21-44(42)45)50(61)57-47(31-37-22-26-39(27-23-37)68-55(3,4)5)51(62)58-48(32-38-24-28-40(29-25-38)69-56(6,7)8)52(63)59-49(53(64)65)33-36-16-10-9-11-17-36/h9-29,35,45-49H,30-34H2,1-8H3,(H,57,61)(H,58,62)(H,59,63)(H,60,66)(H,64,65)/t46-,47+,48-,49-/m0/s1
InChIKeyARTIQIVEMKRLBZ-ZAXTUEHRSA-N
MW939.16 g/mol
LogP8.56
Rot. Bonds20

About (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175922934) has the molecular formula C56H66N4O9 and a molecular weight of 939.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID175922934
Molecular FormulaC56H66N4O9
Molecular Weight939.16 g/mol
Exact Mass938.48
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C56H66N4O9/c1-35(2)30-46(60-54(66)67-34-45-43-20-14-12-18-41(43)42-19-13-15-21-44(42)45)50(61)57-47(31-37-22-26-39(27-23-37)68-55(3,4)5)51(62)58-48(32-38-24-28-40(29-25-38)69-56(6,7)8)52(63)59-49(53(64)65)33-36-16-10-9-11-17-36/h9-29,35,45-49H,30-34H2,1-8H3,(H,57,61)(H,58,62)(H,59,63)(H,60,66)(H,64,65)/t46-,47+,48-,49-/m0/s1
InChIKeyARTIQIVEMKRLBZ-ZAXTUEHRSA-N
XLogP8.56
TPSA181.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.16
LogP ≤ 58.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922917
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
CID 175828792
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid;methyl 2-aminoheptanoate;methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91563151
2-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175503031
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 175929326
2-[[1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
CID 24969540
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 175802938
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-phenylpropan-2-yloxy)phenyl]propanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 159923012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid (CID 175922934) is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ARTIQIVEMKRLBZ-ZAXTUEHRSA-N. The full InChI is InChI=1S/C56H66N4O9/c1-35(2)30-46(60-54(66)67-34-45-43-20-14-12-18-41(43)42-19-13-15-21-44(42)45)50(61)57-47(31-37-22-26-39(27-23-37)68-55(3,4)5)51(62)58-48(32-38-24-28-40(29-25-38)69-56(6,7)8)52(63)59-49(53(64)65)33-36-16-10-9-11-17-36/h9-29,35,45-49H,30-34H2,1-8H3,(H,57,61)(H,58,62)(H,59,63)(H,60,66)(H,64,65)/t46-,47+,48-,49-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 939.16 g/mol, XLogP of 8.56, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175922934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).