methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate

C32H31ClFN9O4 — CID 134471758

About methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate

methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate (PubChem CID 134471758) has the molecular formula C32H31ClFN9O4 and a molecular weight of 660.11 g/mol. Its IUPAC name is methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
• PubChem CID: 134471758
• Molecular Formula: C32H31ClFN9O4
• Molecular Weight: 660.11 g/mol
• Exact Mass: 659.22
• IUPAC Name: methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCc1cc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1N(N)/C=N\N)c1ncc-2[nH]1
• InChI: InChI=1S/C32H31ClFN9O4/c1-47-32(46)39-22-6-7-23-25(15-22)40-29(44)10-3-19-12-18(2-8-24(19)34)13-26(31-37-16-27(23)42-31)41-30(45)11-4-20-14-21(33)5-9-28(20)43(36)17-38-35/h2,4-9,11-12,14-17,26H,3,10,13,35-36H2,1H3,(H,37,42)(H,39,46)(H,40,44)(H,41,45)/b11-4+,38-17-/t26-/m0/s1
• InChIKey: RTKFSSBWSXHOBL-KUTKUMLNSA-N
• XLogP: 4.63
• TPSA: 192.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.11
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?

The IUPAC name of methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate (CID 134471758) is methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCc1cc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1N(N)/C=N\N)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?

The InChIKey is RTKFSSBWSXHOBL-KUTKUMLNSA-N. The full InChI is InChI=1S/C32H31ClFN9O4/c1-47-32(46)39-22-6-7-23-25(15-22)40-29(44)10-3-19-12-18(2-8-24(19)34)13-26(31-37-16-27(23)42-31)41-30(45)11-4-20-14-21(33)5-9-28(20)43(36)17-38-35/h2,4-9,11-12,14-17,26H,3,10,13,35-36H2,1H3,(H,37,42)(H,39,46)(H,40,44)(H,41,45)/b11-4+,38-17-/t26-/m0/s1.

What are the key properties of methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate?

methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate has a molecular weight of 660.11 g/mol, XLogP of 4.63, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-19-fluoro-15-oxo-5,14,23-triazatetracyclo[16.3.1.14,7.08,13]tricosa-1(22),4,6,8(13),9,11,18,20-octaen-11-yl]carbamate is sourced from PubChem (CID 134471758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).