methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

C26H39N7O6 — CID 59495968

About methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 59495968) has the molecular formula C26H39N7O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
• PubChem CID: 59495968
• Molecular Formula: C26H39N7O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.30
• IUPAC Name: methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
• SMILES: COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1N(C(N)=O)C(C)C
• InChI: InChI=1S/C26H39N7O6/c1-14(2)33(22(27)35)21-18(13-29-32(21)7-6-25(3,4)31-24(37)38-5)20(34)30-19-16-8-15-9-17(19)12-26(10-15,11-16)39-23(28)36/h6-7,13-17,19H,8-12H2,1-5H3,(H2,27,35)(H2,28,36)(H,30,34)(H,31,37)/b7-6+
• InChIKey: PMVKWMBQMYFHMK-VOTSOKGWSA-N
• XLogP: 2.55
• TPSA: 183.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 59495968) is methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1N(C(N)=O)C(C)C.

What is the InChIKey of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

The InChIKey is PMVKWMBQMYFHMK-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H39N7O6/c1-14(2)33(22(27)35)21-18(13-29-32(21)7-6-25(3,4)31-24(37)38-5)20(34)30-19-16-8-15-9-17(19)12-26(10-15,11-16)39-23(28)36/h6-7,13-17,19H,8-12H2,1-5H3,(H2,27,35)(H2,28,36)(H,30,34)(H,31,37)/b7-6+.

What are the key properties of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?

methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 545.64 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-[carbamoyl(propan-2-yl)amino]pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 59495968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).