benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(1,3-dihydroisoindol-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C28H32N6O7 — CID 24825297

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(1,3-dihydroisoindol-2-yl)-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)N1Cc2ccccc2C1
InChIInChI=1S/C28H32N6O7/c1-18(31-28(40)41-17-20-8-4-3-5-9-20)26(38)30-19(2)27(39)32-34(16-23(29)35)25(37)13-12-24(36)33-14-21-10-6-7-11-22(21)15-33/h3-13,18-19H,14-17H2,1-2H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/b13-12+/t18-,19-/m0/s1
InChIKeyYKPSWMYECPVLDI-PKMDAXGDSA-N
MW564.60 g/mol
LogP0.25
Rot. Bonds10

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825297) has the molecular formula C28H32N6O7 and a molecular weight of 564.60 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825297
Molecular FormulaC28H32N6O7
Molecular Weight564.60 g/mol
Exact Mass564.23
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(1,3-dihydroisoindol-2-yl)-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)N1Cc2ccccc2C1
InChIInChI=1S/C28H32N6O7/c1-18(31-28(40)41-17-20-8-4-3-5-9-20)26(38)30-19(2)27(39)32-34(16-23(29)35)25(37)13-12-24(36)33-14-21-10-6-7-11-22(21)15-33/h3-13,18-19H,14-17H2,1-2H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/b13-12+/t18-,19-/m0/s1
InChIKeyYKPSWMYECPVLDI-PKMDAXGDSA-N
XLogP0.25
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 50.25
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-(1,3-dihydroisoindol-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825297) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-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)N1Cc2ccccc2C1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(1,3-dihydroisoindol-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YKPSWMYECPVLDI-PKMDAXGDSA-N. The full InChI is InChI=1S/C28H32N6O7/c1-18(31-28(40)41-17-20-8-4-3-5-9-20)26(38)30-19(2)27(39)32-34(16-23(29)35)25(37)13-12-24(36)33-14-21-10-6-7-11-22(21)15-33/h3-13,18-19H,14-17H2,1-2H3,(H2,29,35)(H,30,38)(H,31,40)(H,32,39)/b13-12+/t18-,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(1,3-dihydroisoindol-2-yl)-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-(1,3-dihydroisoindol-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 564.60 g/mol, XLogP of 0.25, 10 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-(1,3-dihydroisoindol-2-yl)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).