methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

C29H32ClN9O4 — CID 88909525

IUPACmethyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@H]1CCCCCNC(=O)c2cc(NC(=O)OC)ccc2-c2cnc1[nH]2
InChIInChI=1S/C29H32ClN9O4/c1-32-35-17-39(31)25-11-8-19(30)14-18(25)7-12-26(40)37-23-6-4-3-5-13-33-28(41)22-15-20(36-29(42)43-2)9-10-21(22)24-16-34-27(23)38-24/h7-12,14-17,23H,1,3-6,13,31H2,2H3,(H,33,41)(H,34,38)(H,36,42)(H,37,40)/b12-7+,35-17-/t23-/m0/s1
InChIKeyUIGDSGJTFPQDFS-WGFHVWLSSA-N
MW606.09 g/mol
LogP4.41
Rot. Bonds7

About methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (PubChem CID 88909525) has the molecular formula C29H32ClN9O4 and a molecular weight of 606.09 g/mol. Its IUPAC name is methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
PubChem CID88909525
Molecular FormulaC29H32ClN9O4
Molecular Weight606.09 g/mol
Exact Mass605.23
IUPAC Namemethyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
SMILESC=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@H]1CCCCCNC(=O)c2cc(NC(=O)OC)ccc2-c2cnc1[nH]2
InChIInChI=1S/C29H32ClN9O4/c1-32-35-17-39(31)25-11-8-19(30)14-18(25)7-12-26(40)37-23-6-4-3-5-13-33-28(41)22-15-20(36-29(42)43-2)9-10-21(22)24-16-34-27(23)38-24/h7-12,14-17,23H,1,3-6,13,31H2,2H3,(H,33,41)(H,34,38)(H,36,42)(H,37,40)/b12-7+,35-17-/t23-/m0/s1
InChIKeyUIGDSGJTFPQDFS-WGFHVWLSSA-N
XLogP4.41
TPSA179.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.09
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

Analyze methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (CID 88909525) is methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is C=N/N=C\N(N)c1ccc(Cl)cc1/C=C/C(=O)N[C@H]1CCCCCNC(=O)c2cc(NC(=O)OC)ccc2-c2cnc1[nH]2.
What is the InChIKey of methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
The InChIKey is UIGDSGJTFPQDFS-WGFHVWLSSA-N. The full InChI is InChI=1S/C29H32ClN9O4/c1-32-35-17-39(31)25-11-8-19(30)14-18(25)7-12-26(40)37-23-6-4-3-5-13-33-28(41)22-15-20(36-29(42)43-2)9-10-21(22)24-16-34-27(23)38-24/h7-12,14-17,23H,1,3-6,13,31H2,2H3,(H,33,41)(H,34,38)(H,36,42)(H,37,40)/b12-7+,35-17-/t23-/m0/s1.
What are the key properties of methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?
methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate has a molecular weight of 606.09 g/mol, XLogP of 4.41, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(15S)-15-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is sourced from PubChem (CID 88909525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).