(2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C30H38N4O6 — CID 71662106

IUPAC(2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)N(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H38N4O6/c1-18(2)16-25(27(35)33-15-9-14-26(33)28(36)37)31-29(38)34(19(3)4)32-30(39)40-17-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24/h5-8,10-13,18-19,24-26H,9,14-17H2,1-4H3,(H,31,38)(H,32,39)(H,36,37)/t25-,26-/m0/s1
InChIKeyHWHYFICHWIWHMU-UIOOFZCWSA-N
MW550.66 g/mol
LogP4.35
Rot. Bonds8

About (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71662106) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID71662106
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name(2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)N(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C30H38N4O6/c1-18(2)16-25(27(35)33-15-9-14-26(33)28(36)37)31-29(38)34(19(3)4)32-30(39)40-17-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24/h5-8,10-13,18-19,24-26H,9,14-17H2,1-4H3,(H,31,38)(H,32,39)(H,36,37)/t25-,26-/m0/s1
InChIKeyHWHYFICHWIWHMU-UIOOFZCWSA-N
XLogP4.35
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 165460791
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172641445
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192014
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175704313
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
(4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 75409993
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 90347540
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 71662106) is (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)N(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HWHYFICHWIWHMU-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-18(2)16-25(27(35)33-15-9-14-26(33)28(36)37)31-29(38)34(19(3)4)32-30(39)40-17-24-22-12-7-5-10-20(22)21-11-6-8-13-23(21)24/h5-8,10-13,18-19,24-26H,9,14-17H2,1-4H3,(H,31,38)(H,32,39)(H,36,37)/t25-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 550.66 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71662106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).