benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C33H36N6O7 — CID 24825283

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H36N6O7/c1-23(36-33(45)46-22-26-14-8-4-9-15-26)31(43)35-24(2)32(44)37-39(21-28(34)40)30(42)19-18-29(41)38(27-16-10-5-11-17-27)20-25-12-6-3-7-13-25/h3-19,23-24H,20-22H2,1-2H3,(H2,34,40)(H,35,43)(H,36,45)(H,37,44)/b19-18+/t23-,24-/m0/s1
InChIKeyKQXPDMJBLCUNKI-ZPVZNFAZSA-N
MW628.69 g/mol
LogP1.94
Rot. Bonds13

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825283) has the molecular formula C33H36N6O7 and a molecular weight of 628.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825283
Molecular FormulaC33H36N6O7
Molecular Weight628.69 g/mol
Exact Mass628.26
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C33H36N6O7/c1-23(36-33(45)46-22-26-14-8-4-9-15-26)31(43)35-24(2)32(44)37-39(21-28(34)40)30(42)19-18-29(41)38(27-16-10-5-11-17-27)20-25-12-6-3-7-13-25/h3-19,23-24H,20-22H2,1-2H3,(H2,34,40)(H,35,43)(H,36,45)(H,37,44)/b19-18+/t23-,24-/m0/s1
InChIKeyKQXPDMJBLCUNKI-ZPVZNFAZSA-N
XLogP1.94
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.69
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

CID 11444450
CID 11444450
CID 24825281
CID 24825281
CID 24825290
CID 24825290
CID 24825279
CID 24825279
CID 11157126
CID 11157126
CID 24825277
CID 24825277
CID 24825278
CID 24825278
CID 24825280
CID 24825280
CID 24825282
CID 24825282
CID 24825284
CID 24825284
CID 24825294
CID 24825294
CID 24825296
CID 24825296

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825283) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is KQXPDMJBLCUNKI-ZPVZNFAZSA-N. The full InChI is InChI=1S/C33H36N6O7/c1-23(36-33(45)46-22-26-14-8-4-9-15-26)31(43)35-24(2)32(44)37-39(21-28(34)40)30(42)19-18-29(41)38(27-16-10-5-11-17-27)20-25-12-6-3-7-13-25/h3-19,23-24H,20-22H2,1-2H3,(H2,34,40)(H,35,43)(H,36,45)(H,37,44)/b19-18+/t23-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 628.69 g/mol, XLogP of 1.94, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(N-benzylanilino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).