benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C26H25N5O4 — CID 12990546

IUPACbenzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)n1nnc2ccccc21
InChIInChI=1S/C26H25N5O4/c1-18(27-26(34)35-17-20-12-6-3-7-13-20)24(32)28-22(16-19-10-4-2-5-11-19)25(33)31-23-15-9-8-14-21(23)29-30-31/h2-15,18,22H,16-17H2,1H3,(H,27,34)(H,28,32)/t18-,22-/m0/s1
InChIKeyNNQSWVSSRUTGSM-AVRDEDQJSA-N
MW471.52 g/mol
LogP3.11
Rot. Bonds8

About benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 12990546) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID12990546
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)n1nnc2ccccc21
InChIInChI=1S/C26H25N5O4/c1-18(27-26(34)35-17-20-12-6-3-7-13-20)24(32)28-22(16-19-10-4-2-5-11-19)25(33)31-23-15-9-8-14-21(23)29-30-31/h2-15,18,22H,16-17H2,1H3,(H,27,34)(H,28,32)/t18-,22-/m0/s1
InChIKeyNNQSWVSSRUTGSM-AVRDEDQJSA-N
XLogP3.11
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 12990546) is benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)n1nnc2ccccc21.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NNQSWVSSRUTGSM-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-18(27-26(34)35-17-20-12-6-3-7-13-20)24(32)28-22(16-19-10-4-2-5-11-19)25(33)31-23-15-9-8-14-21(23)29-30-31/h2-15,18,22H,16-17H2,1H3,(H,27,34)(H,28,32)/t18-,22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 471.52 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 12990546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).