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

C49H54N8O8 — CID 155280780

About 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

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 (PubChem CID 155280780) has the molecular formula C49H54N8O8 and a molecular weight of 883.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155280780
• Molecular Formula: C49H54N8O8
• Molecular Weight: 883.02 g/mol
• Exact Mass: 882.41
• IUPAC Name: 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
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12
• InChI: InChI=1S/C49H54N8O8/c1-33(2)45(52-46(61)34(3)51-48(63)54-25-27-55(28-26-54)49(64)65-32-35-13-5-4-6-14-35)47(62)53-57(31-42(50)58)44(60)24-23-43(59)56(29-38-19-11-17-36-15-7-9-21-40(36)38)30-39-20-12-18-37-16-8-10-22-41(37)39/h4-24,33-34,45H,25-32H2,1-3H3,(H2,50,58)(H,51,63)(H,52,61)(H,53,62)/b24-23+/t34-,45-/m0/s1
• InChIKey: CXSUGUSVCXRKHT-ZGIWPZGYSA-N
• XLogP: 4.62
• TPSA: 203.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	883.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12.

What is the InChIKey of 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?

The InChIKey is CXSUGUSVCXRKHT-ZGIWPZGYSA-N. The full InChI is InChI=1S/C49H54N8O8/c1-33(2)45(52-46(61)34(3)51-48(63)54-25-27-55(28-26-54)49(64)65-32-35-13-5-4-6-14-35)47(62)53-57(31-42(50)58)44(60)24-23-43(59)56(29-38-19-11-17-36-15-7-9-21-40(36)38)30-39-20-12-18-37-16-8-10-22-41(37)39/h4-24,33-34,45H,25-32H2,1-3H3,(H2,50,58)(H,51,63)(H,52,61)(H,53,62)/b24-23+/t34-,45-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 883.02 g/mol, XLogP of 4.62, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155280780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).