(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid (PubChem CID 165412438) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid
PubChem CID	165412438
Molecular Formula	C32H42N4O7
Molecular Weight	594.71 g/mol
Exact Mass	594.31
IUPAC Name	(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid
SMILES	CC(C)(C)OC(=O)CN1CCN(C(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1
InChI	InChI=1S/C32H42N4O7/c1-32(2,3)43-28(37)20-35-16-18-36(19-17-35)30(40)33-15-9-8-14-27(29(38)39)34-31(41)42-21-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h4-7,10-13,26-27H,8-9,14-21H2,1-3H3,(H,33,40)(H,34,41)(H,38,39)/t27-/m0/s1
InChIKey	ATFQVVLPSBPPPO-MHZLTWQESA-N
XLogP	3.82
TPSA	137.51 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	3.82
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 (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid (CID 165412438) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid?

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

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid?

The InChIKey is ATFQVVLPSBPPPO-MHZLTWQESA-N. The full InChI is InChI=1S/C32H42N4O7/c1-32(2,3)43-28(37)20-35-16-18-36(19-17-35)30(40)33-15-9-8-14-27(29(38)39)34-31(41)42-21-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h4-7,10-13,26-27H,8-9,14-21H2,1-3H3,(H,33,40)(H,34,41)(H,38,39)/t27-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid has a molecular weight of 594.71 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 165412438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).