tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C31H32N4O5 — CID 68958640

IUPACtert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32N4O5/c1-31(2,3)40-29(37)33-27(16-19-17-32-26-15-9-8-10-20(19)26)28(36)34-35-30(38)39-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25,27,32H,16,18H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)/t27-/m0/s1
InChIKeyOQTQIHYVGNKAGW-MHZLTWQESA-N
MW540.62 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 68958640) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID68958640
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Nametert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H32N4O5/c1-31(2,3)40-29(37)33-27(16-19-17-32-26-15-9-8-10-20(19)26)28(36)34-35-30(38)39-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25,27,32H,16,18H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)/t27-/m0/s1
InChIKeyOQTQIHYVGNKAGW-MHZLTWQESA-N
XLogP5.17
TPSA121.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 69230873
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanethioyl]amino]propanoate
CID 101265944
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 175853114
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940
2-[[3-(5-chloro-1H-indol-3-yl)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
CID 24969803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 68958640) is tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is OQTQIHYVGNKAGW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32N4O5/c1-31(2,3)40-29(37)33-27(16-19-17-32-26-15-9-8-10-20(19)26)28(36)34-35-30(38)39-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25,27,32H,16,18H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 540.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68958640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).