3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate

C30H30ClFN8O5 — CID 159962949

About 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate

3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate (PubChem CID 159962949) has the molecular formula C30H30ClFN8O5 and a molecular weight of 637.07 g/mol. Its IUPAC name is 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate
• PubChem CID: 159962949
• Molecular Formula: C30H30ClFN8O5
• Molecular Weight: 637.07 g/mol
• Exact Mass: 636.20
• IUPAC Name: 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate
• SMILES: CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(NC(=O)OCCC(C)=O)cc2)n1
• InChI: InChI=1S/C30H30ClFN8O5/c1-3-39-14-12-22(36-39)17-25(27(42)16-20-4-6-21(7-5-20)34-30(44)45-15-13-19(2)41)35-28(43)11-8-23-26(40-18-33-37-38-40)10-9-24(31)29(23)32/h4-12,14,18,25H,3,13,15-17H2,1-2H3,(H,34,44)(H,35,43)/b11-8+/t25-/m0/s1
• InChIKey: OZOUYLWTYFOWLU-HGJFNOKFSA-N
• XLogP: 3.75
• TPSA: 162.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.07
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate?

The IUPAC name of 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate (CID 159962949) is 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate.

What is the SMILES notation for 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate?

The canonical SMILES for 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate is CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(NC(=O)OCCC(C)=O)cc2)n1.

What is the InChIKey of 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate?

The InChIKey is OZOUYLWTYFOWLU-HGJFNOKFSA-N. The full InChI is InChI=1S/C30H30ClFN8O5/c1-3-39-14-12-22(36-39)17-25(27(42)16-20-4-6-21(7-5-20)34-30(44)45-15-13-19(2)41)35-28(43)11-8-23-26(40-18-33-37-38-40)10-9-24(31)29(23)32/h4-12,14,18,25H,3,13,15-17H2,1-2H3,(H,34,44)(H,35,43)/b11-8+/t25-/m0/s1.

What are the key properties of 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate?

3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate has a molecular weight of 637.07 g/mol, XLogP of 3.75, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxobutyl N-[4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-(1-ethylpyrazol-3-yl)-2-oxobutyl]phenyl]carbamate is sourced from PubChem (CID 159962949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).