3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid

C33H35N5O8 — CID 175534304

IUPAC3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35N5O8/c39-28(34-15-14-31(42)43)17-36-32(44)27(16-21-8-2-1-3-9-21)38-30(41)19-35-29(40)18-37-33(45)46-20-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,26-27H,14-20H2,(H,34,39)(H,35,40)(H,36,44)(H,37,45)(H,38,41)(H,42,43)
InChIKeyOJELQEWPFHVWHH-UHFFFAOYSA-N
MW629.67 g/mol
LogP1.08
Rot. Bonds15

About 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid

3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 175534304) has the molecular formula C33H35N5O8 and a molecular weight of 629.67 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
PubChem CID175534304
Molecular FormulaC33H35N5O8
Molecular Weight629.67 g/mol
Exact Mass629.25
IUPAC Name3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H35N5O8/c39-28(34-15-14-31(42)43)17-36-32(44)27(16-21-8-2-1-3-9-21)38-30(41)19-35-29(40)18-37-33(45)46-20-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,26-27H,14-20H2,(H,34,39)(H,35,40)(H,36,44)(H,37,45)(H,38,41)(H,42,43)
InChIKeyOJELQEWPFHVWHH-UHFFFAOYSA-N
XLogP1.08
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 142536946
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
(2,3,4,5,6-pentafluorophenyl) 2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 156808012
tert-butyl (3S)-4-[[2-[[2-[[(2S)-1-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126571893
1-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylic acid
CID 156900329
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate
CID 171052923
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
3-(butanoylamino)propanoic acid;2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 161068795
(3S)-3-cyclopropyl-3-[[[2-[[(2S)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]propanoic acid
CID 177024870

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid (CID 175534304) is 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is OJELQEWPFHVWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O8/c39-28(34-15-14-31(42)43)17-36-32(44)27(16-21-8-2-1-3-9-21)38-30(41)19-35-29(40)18-37-33(45)46-20-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,26-27H,14-20H2,(H,34,39)(H,35,40)(H,36,44)(H,37,45)(H,38,41)(H,42,43).
What are the key properties of 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid?
3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 629.67 g/mol, XLogP of 1.08, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 175534304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).