methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate

C32H30Cl2FN9O4 — CID 134471461

About methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate

methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate (PubChem CID 134471461) has the molecular formula C32H30Cl2FN9O4 and a molecular weight of 694.56 g/mol. Its IUPAC name is methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-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]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate
• PubChem CID: 134471461
• Molecular Formula: C32H30Cl2FN9O4
• Molecular Weight: 694.56 g/mol
• Exact Mass: 693.18
• IUPAC Name: methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)CN(C)C(=O)c1cc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1N(N)/C=N\N)c1nc-2c(Cl)[nH]1
• InChI: InChI=1S/C32H30Cl2FN9O4/c1-43-15-19-14-21(39-32(47)48-2)6-7-22(19)28-29(34)42-30(41-28)25(12-17-3-8-24(35)23(11-17)31(43)46)40-27(45)10-4-18-13-20(33)5-9-26(18)44(37)16-38-36/h3-11,13-14,16,25H,12,15,36-37H2,1-2H3,(H,39,47)(H,40,45)(H,41,42)/b10-4+,38-16-/t25-/m0/s1
• InChIKey: HPEZFFUGYQFVHA-PDEOJZOISA-N
• XLogP: 4.98
• TPSA: 184.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.56
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
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]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-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]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate (CID 134471461) is methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-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]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-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]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)CN(C)C(=O)c1cc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1N(N)/C=N\N)c1nc-2c(Cl)[nH]1.

What is the InChIKey of methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate?

The InChIKey is HPEZFFUGYQFVHA-PDEOJZOISA-N. The full InChI is InChI=1S/C32H30Cl2FN9O4/c1-43-15-19-14-21(39-32(47)48-2)6-7-22(19)28-29(34)42-30(41-28)25(12-17-3-8-24(35)23(11-17)31(43)46)40-27(45)10-4-18-13-20(33)5-9-26(18)44(37)16-38-36/h3-11,13-14,16,25H,12,15,36-37H2,1-2H3,(H,39,47)(H,40,45)(H,41,42)/b10-4+,38-16-/t25-/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]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate?

methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate has a molecular weight of 694.56 g/mol, XLogP of 4.98, 6 rotatable bonds, 5 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]-6-chloro-18-fluoro-15-methyl-16-oxo-5,15,22-triazatetracyclo[15.3.1.14,7.08,13]docosa-1(21),4(22),6,8(13),9,11,17,19-octaen-11-yl]carbamate is sourced from PubChem (CID 134471461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).