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

C30H34N6O9 — CID 24825291

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(furan-2-ylmethyl)amino]-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(Cc1ccco1)Cc1ccco1
InChIInChI=1S/C30H34N6O9/c1-20(33-30(42)45-19-22-8-4-3-5-9-22)28(40)32-21(2)29(41)34-36(18-25(31)37)27(39)13-12-26(38)35(16-23-10-6-14-43-23)17-24-11-7-15-44-24/h3-15,20-21H,16-19H2,1-2H3,(H2,31,37)(H,32,40)(H,33,42)(H,34,41)/b13-12+/t20-,21-/m0/s1
InChIKeyQXUSQBUGZMVOOW-TVTVEFKISA-N
MW622.64 g/mol
LogP1.12
Rot. Bonds14

About benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(furan-2-ylmethyl)amino]-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-[bis(furan-2-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 24825291) has the molecular formula C30H34N6O9 and a molecular weight of 622.64 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(furan-2-ylmethyl)amino]-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-[bis(furan-2-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID24825291
Molecular FormulaC30H34N6O9
Molecular Weight622.64 g/mol
Exact Mass622.24
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(furan-2-ylmethyl)amino]-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(Cc1ccco1)Cc1ccco1
InChIInChI=1S/C30H34N6O9/c1-20(33-30(42)45-19-22-8-4-3-5-9-22)28(40)32-21(2)29(41)34-36(18-25(31)37)27(39)13-12-26(38)35(16-23-10-6-14-43-23)17-24-11-7-15-44-24/h3-15,20-21H,16-19H2,1-2H3,(H2,31,37)(H,32,40)(H,33,42)(H,34,41)/b13-12+/t20-,21-/m0/s1
InChIKeyQXUSQBUGZMVOOW-TVTVEFKISA-N
XLogP1.12
TPSA206.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.64
LogP ≤ 51.12
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 benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(furan-2-ylmethyl)amino]-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-[bis(furan-2-ylmethyl)amino]-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-[bis(furan-2-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 24825291) is benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(furan-2-ylmethyl)amino]-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-[bis(furan-2-ylmethyl)amino]-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-[bis(furan-2-ylmethyl)amino]-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(Cc1ccco1)Cc1ccco1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(furan-2-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QXUSQBUGZMVOOW-TVTVEFKISA-N. The full InChI is InChI=1S/C30H34N6O9/c1-20(33-30(42)45-19-22-8-4-3-5-9-22)28(40)32-21(2)29(41)34-36(18-25(31)37)27(39)13-12-26(38)35(16-23-10-6-14-43-23)17-24-11-7-15-44-24/h3-15,20-21H,16-19H2,1-2H3,(H2,31,37)(H,32,40)(H,33,42)(H,34,41)/b13-12+/t20-,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[bis(furan-2-ylmethyl)amino]-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-[bis(furan-2-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 622.64 g/mol, XLogP of 1.12, 14 rotatable bonds, 4 hydrogen bond donors, and 9 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-[bis(furan-2-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 24825291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).