benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate

C32H36N2O6 — CID 57268577

IUPACbenzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
SMILESCCOCC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H36N2O6/c1-2-38-22-30(35)29(34-32(37)39-20-23-12-4-3-5-13-23)18-10-11-19-33-31(36)40-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,28-29H,2,10-11,18-22H2,1H3,(H,33,36)(H,34,37)/t29-/m0/s1
InChIKeyCWVXIUDQTNBGEW-LJAQVGFWSA-N
MW544.65 g/mol
LogP5.60
Rot. Bonds14

About benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate

benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate (PubChem CID 57268577) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
PubChem CID57268577
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Namebenzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
SMILESCCOCC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H36N2O6/c1-2-38-22-30(35)29(34-32(37)39-20-23-12-4-3-5-13-23)18-10-11-19-33-31(36)40-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,28-29H,2,10-11,18-22H2,1H3,(H,33,36)(H,34,37)/t29-/m0/s1
InChIKeyCWVXIUDQTNBGEW-LJAQVGFWSA-N
XLogP5.60
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid
CID 154451109
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
tert-butyl (2R,4S)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]octanoate
CID 175983364
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
CID 122581392
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 59575430
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate (CID 57268577) is benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate is CCOCC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate?
The InChIKey is CWVXIUDQTNBGEW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-2-38-22-30(35)29(34-32(37)39-20-23-12-4-3-5-13-23)18-10-11-19-33-31(36)40-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,28-29H,2,10-11,18-22H2,1H3,(H,33,36)(H,34,37)/t29-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate?
benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate has a molecular weight of 544.65 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate is sourced from PubChem (CID 57268577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).