(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid (PubChem CID 177277369) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name	(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid
PubChem CID	177277369
Molecular Formula	C34H46N4O7
Molecular Weight	622.76 g/mol
Exact Mass	622.34
IUPAC Name	(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid
SMILES	CCC(C)(CC)OC(=O)CN1CCN(C(=O)NCCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1
InChI	InChI=1S/C34H46N4O7/c1-4-34(3,5-2)45-30(39)22-37-18-20-38(21-19-37)32(42)35-17-11-10-16-29(31(40)41)36-33(43)44-23-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h6-9,12-15,28-29H,4-5,10-11,16-23H2,1-3H3,(H,35,42)(H,36,43)(H,40,41)/t29-/m1/s1
InChIKey	WTHROIRCYWOEOM-GDLZYMKVSA-N
XLogP	4.60
TPSA	137.51 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid?

The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid (CID 177277369) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid is CCC(C)(CC)OC(=O)CN1CCN(C(=O)NCCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1.

What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid?

The InChIKey is WTHROIRCYWOEOM-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-4-34(3,5-2)45-30(39)22-37-18-20-38(21-19-37)32(42)35-17-11-10-16-29(31(40)41)36-33(43)44-23-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h6-9,12-15,28-29H,4-5,10-11,16-23H2,1-3H3,(H,35,42)(H,36,43)(H,40,41)/t29-/m1/s1.

What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid?

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid has a molecular weight of 622.76 g/mol, XLogP of 4.60, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 177277369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).