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

C24H39N7O9 — CID 45483343

IUPACtert-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
SMILESCCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39N7O9/c1-7-39-19(34)9-8-18(33)31(14-17(25)32)28-21(36)16(3)26-20(35)15(2)27-22(37)29-10-12-30(13-11-29)23(38)40-24(4,5)6/h8-9,15-16H,7,10-14H2,1-6H3,(H2,25,32)(H,26,35)(H,27,37)(H,28,36)/b9-8+/t15-,16+/m1/s1
InChIKeyJWPYYCZDPBGMRG-USQNJUIBSA-N
MW569.62 g/mol
LogP-1.39
Rot. Bonds9

About 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

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 (PubChem CID 45483343) has the molecular formula C24H39N7O9 and a molecular weight of 569.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID45483343
Molecular FormulaC24H39N7O9
Molecular Weight569.62 g/mol
Exact Mass569.28
IUPAC Nametert-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
SMILESCCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H39N7O9/c1-7-39-19(34)9-8-18(33)31(14-17(25)32)28-21(36)16(3)26-20(35)15(2)27-22(37)29-10-12-30(13-11-29)23(38)40-24(4,5)6/h8-9,15-16H,7,10-14H2,1-6H3,(H2,25,32)(H,26,35)(H,27,37)(H,28,36)/b9-8+/t15-,16+/m1/s1
InChIKeyJWPYYCZDPBGMRG-USQNJUIBSA-N
XLogP-1.39
TPSA209.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate
CID 143479551
tert-butyl 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 44549256
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
tert-butyl 4-[(3-ethoxy-3-oxopropyl)carbamoyl]piperazine-1-carboxylate
CID 127591993
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 139190717
2-[4-[2-[[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(2S,3R)-3-ethoxycarbonyloxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 140539086
tritert-butyl 10-[2-(ethylcarbamoylamino)propanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 44613834
tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate
CID 68769224

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is JWPYYCZDPBGMRG-USQNJUIBSA-N. The full InChI is InChI=1S/C24H39N7O9/c1-7-39-19(34)9-8-18(33)31(14-17(25)32)28-21(36)16(3)26-20(35)15(2)27-22(37)29-10-12-30(13-11-29)23(38)40-24(4,5)6/h8-9,15-16H,7,10-14H2,1-6H3,(H2,25,32)(H,26,35)(H,27,37)(H,28,36)/b9-8+/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 569.62 g/mol, XLogP of -1.39, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45483343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).