(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid

C33H39N3O6 — CID 177430746

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)CN(CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)Cc1ccccn1
InChIInChI=1S/C33H39N3O6/c1-33(2,3)42-30(37)21-36(20-23-12-8-10-18-34-23)19-11-9-17-29(31(38)39)35-32(40)41-22-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h4-8,10,12-16,18,28-29H,9,11,17,19-22H2,1-3H3,(H,35,40)(H,38,39)/t29-/m1/s1
InChIKeyBNQWQJOKKOTTSY-GDLZYMKVSA-N
MW573.69 g/mol
LogP5.39
Rot. Bonds13

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid (PubChem CID 177430746) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid
PubChem CID177430746
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid
SMILESCC(C)(C)OC(=O)CN(CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)Cc1ccccn1
InChIInChI=1S/C33H39N3O6/c1-33(2,3)42-30(37)21-36(20-23-12-8-10-18-34-23)19-11-9-17-29(31(38)39)35-32(40)41-22-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h4-8,10,12-16,18,28-29H,9,11,17,19-22H2,1-3H3,(H,35,40)(H,38,39)/t29-/m1/s1
InChIKeyBNQWQJOKKOTTSY-GDLZYMKVSA-N
XLogP5.39
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid (CID 177430746) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid is CC(C)(C)OC(=O)CN(CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)Cc1ccccn1.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid?
The InChIKey is BNQWQJOKKOTTSY-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-33(2,3)42-30(37)21-36(20-23-12-8-10-18-34-23)19-11-9-17-29(31(38)39)35-32(40)41-22-28-26-15-6-4-13-24(26)25-14-5-7-16-27(25)28/h4-8,10,12-16,18,28-29H,9,11,17,19-22H2,1-3H3,(H,35,40)(H,38,39)/t29-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid has a molecular weight of 573.69 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(pyridin-2-ylmethyl)amino]hexanoic acid is sourced from PubChem (CID 177430746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).