methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate

C25H26ClN9O4 — CID 90378565

About methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate

methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate (PubChem CID 90378565) has the molecular formula C25H26ClN9O4 and a molecular weight of 552.00 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate
• PubChem CID: 90378565
• Molecular Formula: C25H26ClN9O4
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.18
• IUPAC Name: methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccn(C)n2)NC(=O)/C=C/c2cc(Cl)ccc2N2C=NNN2)cc1
• InChI: InChI=1S/C25H26ClN9O4/c1-34-12-11-20(31-34)14-21(24(37)28-18-5-7-19(8-6-18)29-25(38)39-2)30-23(36)10-3-16-13-17(26)4-9-22(16)35-15-27-32-33-35/h3-13,15,21,32-33H,14H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)/b10-3+/t21-/m0/s1
• InChIKey: DQYBKQZMRKNBPZ-WVEJUQGRSA-N
• XLogP: 2.40
• TPSA: 154.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.00
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate?

The IUPAC name of methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate (CID 90378565) is methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccn(C)n2)NC(=O)/C=C/c2cc(Cl)ccc2N2C=NNN2)cc1.

What is the InChIKey of methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate?

The InChIKey is DQYBKQZMRKNBPZ-WVEJUQGRSA-N. The full InChI is InChI=1S/C25H26ClN9O4/c1-34-12-11-20(31-34)14-21(24(37)28-18-5-7-19(8-6-18)29-25(38)39-2)30-23(36)10-3-16-13-17(26)4-9-22(16)35-15-27-32-33-35/h3-13,15,21,32-33H,14H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)/b10-3+/t21-/m0/s1.

What are the key properties of methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate?

methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate has a molecular weight of 552.00 g/mol, XLogP of 2.40, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 90378565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).