methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate

C31H29Cl2N9O4 — CID 134471382

About methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate

methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate (PubChem CID 134471382) has the molecular formula C31H29Cl2N9O4 and a molecular weight of 662.54 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-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-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-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate
• PubChem CID: 134471382
• Molecular Formula: C31H29Cl2N9O4
• Molecular Weight: 662.54 g/mol
• Exact Mass: 661.17
• IUPAC Name: methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)CNC(=O)c1ccc(cc1)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1N(N)/C=N\N)c1nc-2c(Cl)[nH]1
• InChI: InChI=1S/C31H29Cl2N9O4/c1-46-31(45)38-22-8-9-23-20(14-22)15-36-30(44)18-4-2-17(3-5-18)12-24(29-40-27(23)28(33)41-29)39-26(43)11-6-19-13-21(32)7-10-25(19)42(35)16-37-34/h2-11,13-14,16,24H,12,15,34-35H2,1H3,(H,36,44)(H,38,45)(H,39,43)(H,40,41)/b11-6+,37-16-/t24-/m0/s1
• InChIKey: JQSCDNYIDGVZKU-OOZQHCFFSA-N
• XLogP: 4.50
• TPSA: 192.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.54
LogP ≤ 5	4.50
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]-6-chloro-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-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-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate (CID 134471382) is methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-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-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-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-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate is COC(=O)Nc1ccc2c(c1)CNC(=O)c1ccc(cc1)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-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate?

The InChIKey is JQSCDNYIDGVZKU-OOZQHCFFSA-N. The full InChI is InChI=1S/C31H29Cl2N9O4/c1-46-31(45)38-22-8-9-23-20(14-22)15-36-30(44)18-4-2-17(3-5-18)12-24(29-40-27(23)28(33)41-29)39-26(43)11-6-19-13-21(32)7-10-25(19)42(35)16-37-34/h2-11,13-14,16,24H,12,15,34-35H2,1H3,(H,36,44)(H,38,45)(H,39,43)(H,40,41)/b11-6+,37-16-/t24-/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-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate?

methyl N-[(3S)-3-[[(E)-3-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-6-chloro-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate has a molecular weight of 662.54 g/mol, XLogP of 4.50, 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]-6-chloro-16-oxo-5,15,22-triazatetracyclo[15.2.2.14,7.08,13]docosa-1(20),4(22),6,8(13),9,11,17(21),18-octaen-11-yl]carbamate is sourced from PubChem (CID 134471382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).