tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate

C36H48N8O9 — CID 44550980

IUPACtert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H48N8O9/c1-23(39-34(50)41-16-18-42(19-17-41)35(51)53-36(3,4)5)30(46)38-24(2)31(47)40-44(22-27(37)45)33(49)29-28(52-29)32(48)43(20-25-12-8-6-9-13-25)21-26-14-10-7-11-15-26/h6-15,23-24,28-29H,16-22H2,1-5H3,(H2,37,45)(H,38,46)(H,39,50)(H,40,47)/t23-,24-,28-,29-/m0/s1
InChIKeyYXWRQIVQMSBVLP-HWJGEBQJSA-N
MW736.83 g/mol
LogP0.48
Rot. Bonds12

About tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 44550980) has the molecular formula C36H48N8O9 and a molecular weight of 736.83 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
PubChem CID44550980
Molecular FormulaC36H48N8O9
Molecular Weight736.83 g/mol
Exact Mass736.35
IUPAC Nametert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H48N8O9/c1-23(39-34(50)41-16-18-42(19-17-41)35(51)53-36(3,4)5)30(46)38-24(2)31(47)40-44(22-27(37)45)33(49)29-28(52-29)32(48)43(20-25-12-8-6-9-13-25)21-26-14-10-7-11-15-26/h6-15,23-24,28-29H,16-22H2,1-5H3,(H2,37,45)(H,38,46)(H,39,50)(H,40,47)/t23-,24-,28-,29-/m0/s1
InChIKeyYXWRQIVQMSBVLP-HWJGEBQJSA-N
XLogP0.48
TPSA216.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.83
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-ethoxy-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 45483343
benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 45483332
benzyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 155280780
tert-butyl 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 44549256
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate
CID 122395708
tert-butyl 4-[2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 53367705
ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate
CID 88870447
benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126763741
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745
tert-butyl 4-[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111082044
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate (CID 44550980) is tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate is C[C@H](NC(=O)[C@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is YXWRQIVQMSBVLP-HWJGEBQJSA-N. The full InChI is InChI=1S/C36H48N8O9/c1-23(39-34(50)41-16-18-42(19-17-41)35(51)53-36(3,4)5)30(46)38-24(2)31(47)40-44(22-27(37)45)33(49)29-28(52-29)32(48)43(20-25-12-8-6-9-13-25)21-26-14-10-7-11-15-26/h6-15,23-24,28-29H,16-22H2,1-5H3,(H2,37,45)(H,38,46)(H,39,50)(H,40,47)/t23-,24-,28-,29-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 736.83 g/mol, XLogP of 0.48, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(dibenzylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 44550980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).